(3R,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(2-methoxynaphthalen-1-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-amine

• ChemBase编号: 865821
• 分子式: C37H41N3O4
• 平均质量: 591.73914
• 单一同位素质量: 591.30970681
• SMILES: N1(C(=O)[C@H]2N(C[C@@H](C2)NCc2c3c(ccc2OC)cccc3)C/C=C/c2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C37H41N3O4/c1-42-34-16-15-27-13-7-8-14-31(27)32(34)23-38-30-22-33(39(25-30)18-9-12-26-10-5-4-6-11-26)37(41)40-19-17-28-20-35(43-2)36(44-3)21-29(28)24-40/h4-16,20-21,30,33,38H,17-19,22-25H2,1-3H3/b12-9+/t30-,33+/m1/s1
• InChIKey: CXILDMHFHSBSEO-ZXNPMBBISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-[(2-methoxynaphthalen-1-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[(2-methoxynaphthalen-1-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-amine
• 别名: (3R,5S)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-[(2-methoxy-1-naphthyl)methyl]-1-[(2E)-3-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): 2.344498
• LogD (pH = 7.4): 3.8832574
• Log P: 5.4440036
• 摩尔折射率: 176.0304 cm^3
• 极化性: 69.35768 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 6.12
• LOG S: -5.53
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7