3-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propanamide

• ChemBase编号: 853234
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCCC(=O)N)cc1
• Canonical SMILES: NC(=O)CCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H27N5O3/c20-16(25)5-8-21-17-4-3-15(12-22-17)19(27)23-10-6-14(7-11-23)13-24-9-1-2-18(24)26/h3-4,12,14H,1-2,5-11,13H2,(H2,20,25)(H,21,22)
• InChIKey: BCRYZOWHZCPGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propanamide
• IUPAC传统名: 3-[(5-{4-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propanamide
• 别名: N~3~-[5-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}carbonyl)pyridin-2-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.463503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1572345
• LogD (pH = 7.4): -1.0317218
• Log P: -1.029841
• 摩尔折射率: 103.322 cm^3
• 极化性: 38.35693 Å^3
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -2.16
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 7