(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 753139
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2nc(ccc2)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-5-7-18(21-14)20(24)23-12-17(19(13-23)22(2)3)15-8-10-16(25-4)11-9-15/h5-11,17,19H,12-13H2,1-4H3/t17-,19+/m0/s1
• InChIKey: AXTQXWCLEBLLOQ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(6-methyl-2-pyridinyl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8844104
• LogD (pH = 7.4): 0.866493
• Log P: 1.993089
• 摩尔折射率: 98.5527 cm^3
• 极化性: 37.990124 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.81
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4