(3R,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(thiophen-3-ylmethyl)pyrrolidin-3-amine

• ChemBase编号: 418027
• 分子式: C30H35N3O3S
• 平均质量: 517.6822
• 单一同位素质量: 517.239913
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@H](C1)NCc1cscc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)NCc1cscc1
• InChI: InChI=1S/C30H35N3O3S/c1-35-28-13-23-7-9-32(17-24(23)14-29(28)36-2)30(34)27-15-25(31-16-20-8-10-37-19-20)18-33(27)26-11-21-5-3-4-6-22(21)12-26/h3-6,8,10,13-14,19,25-27,31H,7,9,11-12,15-18H2,1-2H3/t25-,27+/m1/s1
• InChIKey: DPXXZSICXFTWRH-VPUSJEBWSA-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-(thiophen-3-ylmethyl)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-(thiophen-3-ylmethyl)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-(3-thienylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78033483
• LogD (pH = 7.4): 2.5811064
• Log P: 4.171041
• 摩尔折射率: 147.639 cm^3
• 极化性: 57.211643 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.88
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5