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

• ChemBase编号: 700383
• 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(N[C@@H](C(=O)N)C)cc1
• Canonical SMILES: NC(=O)[C@H](Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O)C
• InChI: InChI=1S/C19H27N5O3/c1-13(18(20)26)22-16-5-4-15(11-21-16)19(27)23-9-6-14(7-10-23)12-24-8-2-3-17(24)25/h4-5,11,13-14H,2-3,6-10,12H2,1H3,(H2,20,26)(H,21,22)/t13-/m1/s1
• InChIKey: YRKKZCTZNOWRHW-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.999113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7994206
• LogD (pH = 7.4): -0.6995363
• Log P: -0.6980894
• 摩尔折射率: 103.1165 cm^3
• 极化性: 38.35657 Å^3
• 极化表面积: 108.63 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: -0.49
• LOG S: -2.81
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 6