2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 625623
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2c(nc(nc2)N(C)C)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H27N5O3/c1-13-14(11-19-17(20-13)21(2)3)15(25)23-8-6-18(12-23)5-4-7-22(9-10-24)16(18)26/h11,24H,4-10,12H2,1-3H3
• InChIKey: ZBTCUAAKVLQIHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4732351
• LogD (pH = 7.4): -0.47227725
• Log P: -0.47226503
• 摩尔折射率: 99.4654 cm^3
• 极化性: 36.81601 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.92
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4