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

• ChemBase编号: 722151
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)c1cnc(nc1)NC
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cnc(nc2)NC)CCC1=O
• InChI: InChI=1S/C18H27N5O3/c1-19-17-20-11-14(12-21-17)16(26)22-8-5-18(6-9-22)4-3-15(25)23(13-18)7-2-10-24/h11-12,24H,2-10,13H2,1H3,(H,19,20,21)
• InChIKey: MQQNHEWYVXMOJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.571044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2464011
• LogD (pH = 7.4): -1.2463081
• Log P: -1.2463069
• 摩尔折射率: 100.0537 cm^3
• 极化性: 36.890804 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -1.78
• LOG S: -1.62
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5