1-(2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 631909
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1c(N2CCC3(N(CCN(C3)C)C)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C19H32N6O/c1-22-13-14-23(2)19(15-22)6-11-25(12-7-19)18-20-8-3-17(21-18)24-9-4-16(26)5-10-24/h3,8,16,26H,4-7,9-15H2,1-2H3
• InChIKey: PBOBSVDDZXMOGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-[2-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177716
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.969378
• LogD (pH = 7.4): -1.3836142
• Log P: 0.65482074
• 摩尔折射率: 106.9541 cm^3
• 极化性: 39.924587 Å^3
• 极化表面积: 58.97 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: 1.13
• LOG S: -1.79
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2