8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 763272
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C18H27N5O/c1-22(2)17-20-14-6-4-3-5-13(14)16(21-17)23-9-7-18(8-10-23)11-15(24)19-12-18/h3-12H2,1-2H3,(H,19,24)
• InChIKey: IEUIIZHIWSUIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.990098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5584917
• LogD (pH = 7.4): 1.8643954
• Log P: 2.0815356
• 摩尔折射率: 96.5618 cm^3
• 极化性: 35.4716 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2