8-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 833267
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1c(cc(nc1N)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1)N1CCCC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1cc(nc(n1)N)N1CCCC1)C
• InChI: InChI=1S/C21H32N6O/c1-16(2)5-10-27-15-21(14-19(27)28)6-11-26(12-7-21)18-13-17(23-20(22)24-18)25-8-3-4-9-25/h5,13H,3-4,6-12,14-15H2,1-2H3,(H2,22,23,24)
• InChIKey: VXHQZYJODDBAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-amino-6-(1-pyrrolidinyl)-4-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: 17.030363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2182864
• LogD (pH = 7.4): 2.4003553
• Log P: 2.5116165
• 摩尔折射率: 116.0732 cm^3
• 极化性: 42.04068 Å^3
• 极化表面积: 78.59 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.62
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4