6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 535477
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C20H26N4O3/c25-18-19(26)22-17-13-14(6-7-16(17)21-18)20(27)24-11-2-1-5-15(24)8-12-23-9-3-4-10-23/h6-7,13,15H,1-5,8-12H2,(H,21,25)(H,22,26)
• InChIKey: WYVXDTGZBWFZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-1,4-dihydro-2,3-quinoxalinedione

理论计算性质

JChem

• Acid pKa: 10.1169615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0244088
• LogD (pH = 7.4): -0.644625
• Log P: 0.9662307
• 摩尔折射率: 106.0447 cm^3
• 极化性: 38.856915 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.38
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4