4-cyclopentyl-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 622034
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(c2cc(NC(=O)N3CC(=O)N(CC3)C3CCCC3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1cccc(c1)N1C(C)CCC1=O
• InChI: InChI=1S/C21H28N4O3/c1-15-9-10-19(26)25(15)18-8-4-5-16(13-18)22-21(28)23-11-12-24(20(27)14-23)17-6-2-3-7-17/h4-5,8,13,15,17H,2-3,6-7,9-12,14H2,1H3,(H,22,28)
• InChIKey: YFLCUQKFDRNPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-oxopiperazine-1-carboxamide
• 别名: 4-cyclopentyl-N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.067782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3716869
• LogD (pH = 7.4): 1.3716861
• Log P: 1.3716869
• 摩尔折射率: 106.8285 cm^3
• 极化性: 40.524864 Å^3
• 极化表面积: 72.96 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: 1.34
• LOG S: -3.15
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3