8-[2-(methylamino)pyrimidine-5-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 779327
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cnc(nc1)NC)CC2)CC=C(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)4-7-24-13-19(10-16(24)25)5-8-23(9-6-19)17(26)15-11-21-18(20-3)22-12-15/h4,11-12H,5-10,13H2,1-3H3,(H,20,21,22)
• InChIKey: BFOALLSDQCEBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylamino)pyrimidine-5-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(methylamino)pyrimidine-5-carbonyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.819019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3004185
• LogD (pH = 7.4): 0.3005116
• Log P: 0.3005128
• 摩尔折射率: 103.4132 cm^3
• 极化性: 37.826996 Å^3
• 极化表面积: 78.43 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: 0.31
• LOG S: -3.38
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4