4-cyclopentyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 726746
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H30N4O2/c26-20-7-3-14-25(20)19-10-8-17(9-11-19)22-21(27)24-13-4-12-23(15-16-24)18-5-1-2-6-18/h8-11,18H,1-7,12-16H2,(H,22,27)
• InChIKey: QMPGUQRZUIKAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-cyclopentyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.544744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2915204
• LogD (pH = 7.4): 0.29630318
• Log P: 1.9153234
• 摩尔折射率: 107.594 cm^3
• 极化性: 40.818913 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.51
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3