8-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 400971
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ncc(nc1)O)CCC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H23N5O3/c26-17-11-22-16(10-23-17)19(28)24-9-1-5-20(13-24)6-2-18(27)25(14-20)12-15-3-7-21-8-4-15/h3-4,7-8,10-11H,1-2,5-6,9,12-14H2,(H,23,26)
• InChIKey: HLKDTIILOJCHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.695728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.04974373
• LogD (pH = 7.4): 0.056107406
• Log P: 0.059887413
• 摩尔折射率: 102.0022 cm^3
• 极化性: 38.894352 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.15
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3