3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 751805
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1C[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)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C23H29N3O2/c1-14-8-10-16(11-9-14)17-12-26(13-19(17)25(3)4)23(28)21-15(2)24-18-6-5-7-20(27)22(18)21/h8-11,17,19,24H,5-7,12-13H2,1-4H3/t17-,19+/m0/s1
• InChIKey: VIIDYAPHGNEUMA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.900691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4049487
• LogD (pH = 7.4): 2.1434026
• Log P: 2.7160516
• 摩尔折射率: 113.2768 cm^3
• 极化性: 42.5341 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.13
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3