N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 690786
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCC1CN(CC1)C1CCCCCC1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCC1CCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H28N4O3/c22-15(11-21-12-16(23)19-17(21)24)18-9-13-7-8-20(10-13)14-5-3-1-2-4-6-14/h13-14H,1-12H2,(H,18,22)(H,19,23,24)
• InChIKey: DPKNWFILCDPOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(1-cycloheptylpyrrolidin-3-yl)methyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.559416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4897177
• LogD (pH = 7.4): -2.9225504
• Log P: -1.100585
• 摩尔折射率: 89.9308 cm^3
• 极化性: 35.050644 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5