9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 528373
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H27N3O2/c1-13-12-15(14-4-2-5-14)20-17(19-13)21-9-7-18(8-10-21)16(22)6-3-11-23-18/h12,14,16,22H,2-11H2,1H3
• InChIKey: LSNVBRMFOHUYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(4-cyclobutyl-6-methylpyrimidin-2-yl)-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): 1.9254574
• LogD (pH = 7.4): 1.9832969
• Log P: 1.984088
• 摩尔折射率: 90.1487 cm^3
• 极化性: 34.435802 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.16
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2