3-chloro-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 820176
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(C(=O)N2CCC(CN3C(=O)CCC3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H20ClN3O3/c17-13-8-12(9-18-15(13)22)16(23)19-6-3-11(4-7-19)10-20-5-1-2-14(20)21/h8-9,11H,1-7,10H2,(H,18,22)
• InChIKey: SQBXWEAWWIKHMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 3-chloro-5-({4-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.242686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3056556
• LogD (pH = 7.4): -0.3110684
• Log P: -0.30558488
• 摩尔折射率: 87.887 cm^3
• 极化性: 33.088196 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.0
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3