2-(2-hydroxypropyl)-9-(2-hydroxypyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 479310
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(CN(C(=O)CC2)CC(O)C)CC1
• Canonical SMILES: CC(CN1CC2(CCN(CC2)C(=O)c2cccnc2O)CCC1=O)O
• InChI: InChI=1S/C18H25N3O4/c1-13(22)11-21-12-18(5-4-15(21)23)6-9-20(10-7-18)17(25)14-3-2-8-19-16(14)24/h2-3,8,13,22H,4-7,9-12H2,1H3,(H,19,24)
• InChIKey: VYMWQSJNKFVMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxypropyl)-9-(2-hydroxypyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxypropyl)-9-(2-hydroxypyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxypropyl)-9-[(2-hydroxy-3-pyridinyl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.018017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60544246
• LogD (pH = 7.4): 0.60444343
• Log P: 0.60547435
• 摩尔折射率: 92.9405 cm^3
• 极化性: 35.40392 Å^3
• 极化表面积: 93.97 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: 5
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.81
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 3