8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 718020
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1ncccc1O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ncccc2O)CCC1=O)C
• InChI: InChI=1S/C20H29N3O3/c1-15(2)7-12-22-13-20(9-6-17(22)25)8-4-11-23(14-20)19(26)18-16(24)5-3-10-21-18/h3,5,10,15,24H,4,6-9,11-14H2,1-2H3
• InChIKey: YGIVNWDYZVDYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-hydroxy-2-pyridinyl)carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.5228915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4331627
• LogD (pH = 7.4): 2.2005098
• Log P: 2.4372196
• 摩尔折射率: 99.8121 cm^3
• 极化性: 38.425007 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.48
• LOG S: -3.94
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4