(3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 488137
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)F)F
• InChI: InChI=1S/C21H24F2N2O2/c1-13-5-7-14(8-6-13)15-11-25(12-17(15)24(2)3)21(26)19-18(27-4)10-9-16(22)20(19)23/h5-10,15,17H,11-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: ASTHDEISPUOIPI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,3-difluoro-6-methoxybenzoyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,3-difluoro-6-methoxybenzoyl)-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5824234
• LogD (pH = 7.4): 2.3257873
• Log P: 3.492366
• 摩尔折射率: 101.9641 cm^3
• 极化性: 38.226192 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.49
• LOG S: -4.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4