2-(2,3-dihydro-1H-indol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 559603
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)CN2c3c(CC2)cccc3)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C23H29N3O/c1-17-8-10-18(11-9-17)20-14-26(15-22(20)24(2)3)23(27)16-25-13-12-19-6-4-5-7-21(19)25/h4-11,20,22H,12-16H2,1-3H3/t20-,22+/m0/s1
• InChIKey: BYSYPKPXGFOPJY-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-(2,3-dihydro-1H-indol-1-ylacetyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 18.556856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4226759
• LogD (pH = 7.4): 2.1659536
• Log P: 3.3329663
• 摩尔折射率: 111.6347 cm^3
• 极化性: 42.462223 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.62
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4