9-(2-ethylpyrimidine-5-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 663926
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cnc(nc1)CC
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cnc(nc2)CC)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-2-16-20-12-15(13-21-16)18(26)22-9-6-19(7-10-22)5-4-17(25)23(14-19)8-3-11-24/h12-13,24H,2-11,14H2,1H3
• InChIKey: UYAJDJDTLNCJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethylpyrimidine-5-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethylpyrimidine-5-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-ethylpyrimidin-5-yl)carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19838883
• LogD (pH = 7.4): -0.19837645
• Log P: -0.1983763
• 摩尔折射率: 99.1652 cm^3
• 极化性: 37.493168 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.31
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5