(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyridine-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 737228
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2ccncc2)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)c1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-21(2)18-13-22(19(23)15-8-10-20-11-9-15)12-17(18)14-4-6-16(24-3)7-5-14/h4-11,17-18H,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: NSEVHLWMUAYSMN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyridine-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(pyridine-4-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-isonicotinoyl-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4044186
• LogD (pH = 7.4): 0.34920216
• Log P: 1.4758685
• 摩尔折射率: 94.3332 cm^3
• 极化性: 36.218807 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: 0.49
• LOG S: -1.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4