2-{N-cycloheptyl-1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]formamido}acetic acid

• ChemBase编号: 676222
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(C(=O)N(CC(=O)O)C2CCCCCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: OC(=O)CN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)C1CCCCCC1
• InChI: InChI=1S/C20H27N3O4/c24-18-10-16(13-22(18)12-15-6-5-9-21-11-15)20(27)23(14-19(25)26)17-7-3-1-2-4-8-17/h5-6,9,11,16-17H,1-4,7-8,10,12-14H2,(H,25,26)
• InChIKey: JRLYPEWAOWSIOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-cycloheptyl-1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]formamido}acetic acid
• IUPAC传统名: {N-cycloheptyl-1-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]formamido}acetic acid
• 别名: N-cycloheptyl-N-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}glycine

理论计算性质

JChem

• Acid pKa: 3.7957687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65262294
• LogD (pH = 7.4): -2.246754
• Log P: -0.020947894
• 摩尔折射率: 99.0116 cm^3
• 极化性: 38.566338 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.54
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6