(3R,4S)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 363253
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2scc3c2CCCC3)C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C20H24N2O2S/c1-24-15-7-4-6-13(9-15)17-10-22(11-18(17)21)20(23)19-16-8-3-2-5-14(16)12-25-19/h4,6-7,9,12,17-18H,2-3,5,8,10-11,21H2,1H3/t17-,18+/m1/s1
• InChIKey: HMFUPHNGQNREGH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(3-methoxyphenyl)-1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• LOG S: -4.68
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.37

JChem

• 摩尔折射率: 100.7929 cm^3
• 极化性: 38.572357 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34707668
• LogD (pH = 7.4): 1.6829932
• Log P: 3.2430482