1-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 464913
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)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]c(c1C)C(=O)C
• InChI: InChI=1S/C22H29N3O2/c1-13-7-9-17(10-8-13)18-11-25(12-19(18)24(5)6)22(27)20-14(2)21(16(4)26)23-15(20)3/h7-10,18-19,23H,11-12H2,1-6H3/t18-,19+/m0/s1
• InChIKey: CRIMTWAWTOPNFF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.467298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32404628
• LogD (pH = 7.4): 2.0625088
• Log P: 2.635149
• 摩尔折射率: 110.2981 cm^3
• 极化性: 41.345062 Å^3
• 极化表面积: 56.41 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4