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

• ChemBase编号: 841464
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(N2CC3(C(=O)NCCC3)CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CN(c1nc2CCCCc2c(n1)N1CCC2(C1)CCCNC2=O)C
• InChI: InChI=1S/C18H27N5O/c1-22(2)17-20-14-7-4-3-6-13(14)15(21-17)23-11-9-18(12-23)8-5-10-19-16(18)24/h3-12H2,1-2H3,(H,19,24)
• InChIKey: RVUKHTOQZSXXLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.270165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0761344
• LogD (pH = 7.4): 2.3799803
• Log P: 2.5934699
• 摩尔折射率: 96.6136 cm^3
• 极化性: 35.47158 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: 2.05
• LOG S: -3.35
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2