(3R,4S)-4-(4-methoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 734106
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)c2cc3[nH]c4c(c3cc2)CCCC4)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C24H27N3O2/c1-29-17-9-6-15(7-10-17)20-13-27(14-21(20)25)24(28)16-8-11-19-18-4-2-3-5-22(18)26-23(19)12-16/h6-12,20-21,26H,2-5,13-14,25H2,1H3/t20-,21+/m1/s1
• InChIKey: XDIZEQGUHXADAW-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-carbazole-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 15.9153805
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2848882
• LogD (pH = 7.4): 1.5890288
• Log P: 3.1930225
• 摩尔折射率: 115.021 cm^3
• 极化性: 45.1429 Å^3
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.58
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 3