(3S,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 720917
• 分子式: C18H23ClN2OS
• 平均质量: 350.90602
• 单一同位素质量: 350.12196205
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1sc(cc1)Cl)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H23ClN2OS/c1-20(2)17-12-21(10-15-8-9-18(19)23-15)11-16(17)13-4-6-14(22-3)7-5-13/h4-9,16-17H,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: ITNOCKGZFFORCG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5-chloro-2-thienyl)methyl]-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): 0.60515976
• LogD (pH = 7.4): 2.1416261
• Log P: 4.0198674
• 摩尔折射率: 97.0156 cm^3
• 极化性: 38.14355 Å^3
• 极化表面积: 15.71 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: 3.21
• LOG S: -3.49
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5