1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 328991
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c(N2CCC3(OCCC3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H24N4O2/c21-13-3-8-20(12-13)14-2-7-17-15(18-14)19-9-5-16(6-10-19)4-1-11-22-16/h2,7,13,21H,1,3-6,8-12H2
• InChIKey: SVEFHPOBFGQAKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{1-oxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-[2-(1-oxa-8-azaspiro[4.5]dec-8-yl)-4-pyrimidinyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.062863484
• LogD (pH = 7.4): 0.9732647
• Log P: 1.0879189
• 摩尔折射率: 86.604 cm^3
• 极化性: 32.061096 Å^3
• 极化表面积: 61.72 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: 0.95
• LOG S: -2.23
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2