(3S,4R)-1-(3-chlorothiophene-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 398232
• 分子式: C18H21ClN2OS
• 平均质量: 348.89014
• 单一同位素质量: 348.10631198
• SMILES: N1(C(=O)c2c(ccs2)Cl)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C18H21ClN2OS/c1-12-4-6-13(7-5-12)14-10-21(11-16(14)20(2)3)18(22)17-15(19)8-9-23-17/h4-9,14,16H,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: FIKKLAMKESNJBW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-chlorothiophene-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3-chlorothiophene-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3-chloro-2-thienyl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9716309
• LogD (pH = 7.4): 2.7149985
• Log P: 3.8815596
• 摩尔折射率: 96.7628 cm^3
• 极化性: 36.930916 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3