(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 346958
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)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)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C24H31N3O/c1-18-6-8-19(9-7-18)22-16-27(17-23(22)25(2)3)24(28)20-10-12-21(13-11-20)26-14-4-5-15-26/h6-13,22-23H,4-5,14-17H2,1-3H3/t22-,23+/m0/s1
• InChIKey: KXDHEKNIHYGFPA-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(pyrrolidin-1-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1-pyrrolidinyl)benzoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9629578
• LogD (pH = 7.4): 2.7118247
• Log P: 3.878475
• 摩尔折射率: 117.0377 cm^3
• 极化性: 44.162262 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: 2.8
• LOG S: -4.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4