(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]pyrrolidin-3-amine

• ChemBase编号: 579124
• 分子式: C36H44N4O3
• 平均质量: 580.75956
• 单一同位素质量: 580.34134129
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@H](C1)NC/C=C/c1ccc(N(C)C)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NC/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C36H44N4O3/c1-38(2)31-13-11-25(12-14-31)8-7-16-37-30-22-33(40(24-30)32-18-26-9-5-6-10-27(26)19-32)36(41)39-17-15-28-20-34(42-3)35(43-4)21-29(28)23-39/h5-14,20-21,30,32-33,37H,15-19,22-24H2,1-4H3/b8-7+/t30-,33+/m1/s1
• InChIKey: KSMYWZFPNSKFQN-HBWOYHMLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]pyrrolidin-3-amine
• 别名: (3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5480754
• LogD (pH = 7.4): 3.4610481
• Log P: 5.1085587
• 摩尔折射率: 175.2804 cm^3
• 极化性: 66.9253 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.16
• LOG S: -6.57
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 6