4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 596543
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(N2CC3(N(CC2)C)CCC(=O)NCC3)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C20H32N6O/c1-24(2)19-22-16-7-5-4-6-15(16)18(23-19)26-13-12-25(3)20(14-26)9-8-17(27)21-11-10-20/h4-14H2,1-3H3,(H,21,27)
• InChIKey: HPDVQDQDHOJABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.160734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9289569
• LogD (pH = 7.4): 0.89717907
• Log P: 2.0047178
• 摩尔折射率: 109.6616 cm^3
• 极化性: 40.676956 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2