3-(cyclopropylmethyl)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 574201
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: C1(CN(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)CCC1)(C(=O)O)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)CC1CC1
• InChI: InChI=1S/C19H21N3O5/c23-15-16(24)21-14-8-12(4-5-13(14)20-15)17(25)22-7-1-6-19(10-22,18(26)27)9-11-2-3-11/h4-5,8,11H,1-3,6-7,9-10H2,(H,20,23)(H,21,24)(H,26,27)
• InChIKey: JNKLDDUYOVTYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9320924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.14773506
• LogD (pH = 7.4): -1.7706239
• Log P: 1.4270618
• 摩尔折射率: 98.4843 cm^3
• 极化性: 36.099144 Å^3
• 极化表面积: 115.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.42
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 4