(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 425505
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(n(c(c1)C)CC)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C22H31N3O2/c1-7-25-15(2)12-19(16(25)3)22(26)24-13-20(21(14-24)23(4)5)17-8-10-18(27-6)11-9-17/h8-12,20-21H,7,13-14H2,1-6H3/t20-,21+/m0/s1
• InChIKey: DEEYOMGLZGPWOB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12440965
• LogD (pH = 7.4): 1.6264017
• Log P: 2.7530317
• 摩尔折射率: 111.1936 cm^3
• 极化性: 41.96007 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 5