N-[(3S,4R)-1-[3-(dimethylcarbamoyl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 511712
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCC(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)CCC(=O)N(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14-4-6-15(7-5-14)17-12-24(20(26)11-10-19(25)23(2)3)13-18(17)22-21(27)16-8-9-16/h4-7,16-18H,8-13H2,1-3H3,(H,22,27)/t17-,18+/m0/s1
• InChIKey: OYJPPDYFVFJPNY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[3-(dimethylcarbamoyl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[3-(dimethylcarbamoyl)propanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[4-(dimethylamino)-4-oxobutanoyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.633579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75874573
• LogD (pH = 7.4): 0.75874585
• Log P: 0.75874585
• 摩尔折射率: 103.6802 cm^3
• 极化性: 40.05021 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6