N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 507150
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: N1(C(=O)c2cscc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccsc1
• InChI: InChI=1S/C20H22N2O2S/c1-13-2-4-14(5-3-13)17-10-22(20(24)16-8-9-25-12-16)11-18(17)21-19(23)15-6-7-15/h2-5,8-9,12,15,17-18H,6-7,10-11H2,1H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: SJBSCJCATIKWGU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(3-thienylcarbonyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.245014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9280899
• LogD (pH = 7.4): 2.92809
• Log P: 2.92809
• 摩尔折射率: 98.9476 cm^3
• 极化性: 37.670486 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4