N-cyclopentyl-2-(4-cyclopropyl-4-methyl-2-oxopyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 647382
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)CC(=O)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)CN1CC(CC1=O)(C)C1CC1
• InChI: InChI=1S/C20H28N2O2S/c1-20(16-6-7-16)10-18(23)21(14-20)12-19(24)22(17-4-2-3-5-17)11-15-8-9-25-13-15/h8-9,13,16-17H,2-7,10-12,14H2,1H3
• InChIKey: MGEGKALQUZTISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(4-cyclopropyl-4-methyl-2-oxopyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(4-cyclopropyl-4-methyl-2-oxopyrrolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopentyl-2-(4-cyclopropyl-4-methyl-2-oxopyrrolidin-1-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.22
• LOG S: -4.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 99.2035 cm^3
• 极化性: 38.681293 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.396896
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.632912
• LogD (pH = 7.4): 2.6329122
• Log P: 2.6329122