9-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 730285
• 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)CCN(C(=O)c1ncc(nc1)O)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H23N5O3/c26-17-12-22-16(11-23-17)19(28)24-9-5-20(6-10-24)4-1-18(27)25(14-20)13-15-2-7-21-8-3-15/h2-3,7-8,11-12H,1,4-6,9-10,13-14H2,(H,23,26)
• InChIKey: POMRCRDTYRZSQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-hydroxypyrazin-2-yl)carbonyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.696176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20565116
• LogD (pH = 7.4): -0.09979784
• Log P: -0.09602004
• 摩尔折射率: 102.1562 cm^3
• 极化性: 38.894356 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: -1.12
• LOG S: -1.03
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3