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

• ChemBase编号: 862743
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)c2c(occ2)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)c1ccoc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-16(9-10-24-13)19(22)21-11-17(18(12-21)20(2)3)14-5-7-15(23-4)8-6-14/h5-10,17-18H,11-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: ZKAONISZESNOEU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methylfuran-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methylfuran-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-methyl-3-furoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84409344
• LogD (pH = 7.4): 0.9067178
• Log P: 2.0333478
• 摩尔折射率: 94.1532 cm^3
• 极化性: 35.752853 Å^3
• 极化表面积: 45.92 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: 2.01
• LOG S: -3.31
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4