9-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 626903
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(nc(nc1)C1CC1)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H25N3O3/c1-12-14(11-19-16(20-12)13-4-5-13)17(23)21-8-6-18(7-9-21)15(22)3-2-10-24-18/h11,13,15,22H,2-10H2,1H3
• InChIKey: VRTRWGQXBSWKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18262525
• LogD (pH = 7.4): 0.18271808
• Log P: 0.18271938
• 摩尔折射率: 90.0778 cm^3
• 极化性: 34.32698 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.68
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2