(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 488595
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C1CCCC1
• InChI: InChI=1S/C18H28N2O/c1-19(2)18-13-20(15-6-4-5-7-15)12-17(18)14-8-10-16(21-3)11-9-14/h8-11,15,17-18H,4-7,12-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: MKTATZOHKWPQDM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-cyclopentyl-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): -0.8487933
• LogD (pH = 7.4): 0.23254369
• Log P: 2.967174
• 摩尔折射率: 87.9616 cm^3
• 极化性: 34.646362 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.01
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4