(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 313779
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)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)c1ccc(nc1OC)OC
• InChI: InChI=1S/C21H27N3O4/c1-23(2)18-13-24(12-17(18)14-6-8-15(26-3)9-7-14)21(25)16-10-11-19(27-4)22-20(16)28-5/h6-11,17-18H,12-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: WAPJZGFZGUSSCS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.528003
• LogD (pH = 7.4): 1.2228113
• Log P: 2.349441
• 摩尔折射率: 107.8866 cm^3
• 极化性: 41.275234 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.26
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6