N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 844206
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)CC(C1)CNC(=O)C1(COC)CCC1)C1CCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H28N2O3/c1-22-12-17(7-4-8-17)16(21)18-10-13-9-15(20)19(11-13)14-5-2-3-6-14/h13-14H,2-12H2,1H3,(H,18,21)
• InChIKey: TXKXCPZQOAQLHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.757285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8233181
• LogD (pH = 7.4): 0.8233189
• Log P: 0.8233189
• 摩尔折射率: 83.9977 cm^3
• 极化性: 32.98401 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.82
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6