2-(3-hydroxypropyl)-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 727499
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)COC)CC2)CCCO
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CCCO
• InChI: InChI=1S/C19H30N4O3/c1-26-14-17-20-11-16(12-21-17)13-22-8-5-19(6-9-22)4-3-18(25)23(15-19)7-2-10-24/h11-12,24H,2-10,13-15H2,1H3
• InChIKey: YHPSIAWAOCEGOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7668753
• LogD (pH = 7.4): -1.0092478
• Log P: -0.3937815
• 摩尔折射率: 100.6626 cm^3
• 极化性: 38.763126 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.39
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7