1-cyclopentyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 448589
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(CC(C(=O)N2CCC(CN3C(=O)CCC3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H33N3O3/c25-19-6-3-11-23(19)14-16-9-12-22(13-10-16)21(27)17-7-8-20(26)24(15-17)18-4-1-2-5-18/h16-18H,1-15H2
• InChIKey: ZYKWUGKHFRDZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-cyclopentyl-5-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.403702
• LogD (pH = 7.4): 0.40370294
• Log P: 0.40370297
• 摩尔折射率: 103.3059 cm^3
• 极化性: 40.141186 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.46
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4