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

• ChemBase编号: 816584
• 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(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H27N5O3/c1-20-17(25)12-22-16-5-4-15(11-21-16)19(27)23-9-6-14(7-10-23)13-24-8-2-3-18(24)26/h4-5,11,14H,2-3,6-10,12-13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ZFLDEEQQSKBWLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1504627
• LogD (pH = 7.4): -1.0447212
• Log P: -1.0431776
• 摩尔折射率: 103.5193 cm^3
• 极化性: 38.35666 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.37
• LOG S: -2.06
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6