9-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 709378
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: n1c(nc(cc1N1CCC2(CC1)OCCCC2O)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H30N4O2/c1-2-15-14-17(21-18(20-15)23-9-3-4-10-23)22-11-7-19(8-12-22)16(24)6-5-13-25-19/h14,16,24H,2-13H2,1H3
• InChIKey: IXOFAEJXVDXQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.775077
• LogD (pH = 7.4): 2.1004457
• Log P: 2.4371874
• 摩尔折射率: 100.467 cm^3
• 极化性: 37.494278 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.2
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3