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

• ChemBase编号: 655837
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1cscc1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cscc1
• InChI: InChI=1S/C20H24N2OS/c1-14-2-4-16(5-3-14)18-11-22(10-15-8-9-24-13-15)12-19(18)21-20(23)17-6-7-17/h2-5,8-9,13,17-19H,6-7,10-12H2,1H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: GTSXTSCWNXMTPU-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.640938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.69486034
• LogD (pH = 7.4): 2.44584
• Log P: 3.5714943
• 摩尔折射率: 98.6185 cm^3
• 极化性: 38.183933 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5