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

• ChemBase编号: 425332
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccc(cc2)OC)c2c(sc1)CCCC2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C20H24N2O2S/c1-24-14-8-6-13(7-9-14)16-10-22(11-18(16)21)20(23)17-12-25-19-5-3-2-4-15(17)19/h6-9,12,16,18H,2-5,10-11,21H2,1H3/t16-,18+/m1/s1
• InChIKey: AWISBTAJUHVPBM-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33491394
• LogD (pH = 7.4): 1.6390547
• Log P: 3.2430482
• 摩尔折射率: 100.9469 cm^3
• 极化性: 38.570454 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.51
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3