8-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 708688
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC=C(C)C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC2(CC1)CC(=O)N(C2)CC=C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)4-9-26-15-21(13-19(26)28)6-11-24(12-7-21)20-22-8-3-18(23-20)25-10-5-17(27)14-25/h3-4,8,17,27H,5-7,9-15H2,1-2H3
• InChIKey: FEALJINFPINXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(3-hydroxy-1-pyrrolidinyl)-2-pyrimidinyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

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): 0.44674614
• LogD (pH = 7.4): 1.4833411
• Log P: 1.5983874
• 摩尔折射率: 112.3772 cm^3
• 极化性: 41.531857 Å^3
• 极化表面积: 72.8 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: 2.21
• LOG S: -3.9
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4