2-(2-hydroxyethyl)-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 596081
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)c2cc(nc(n2)C)C(C)C)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-14(2)16-11-17(21-15(3)20-16)22-8-4-6-19(12-22)7-5-18(25)23(13-19)9-10-24/h11,14,24H,4-10,12-13H2,1-3H3
• InChIKey: HMLNOWXWGPQUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(6-isopropyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(6-isopropyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.008149
• LogD (pH = 7.4): 2.1172724
• Log P: 2.1918302
• 摩尔折射率: 99.1821 cm^3
• 极化性: 37.52274 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.9
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4