8-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 719450
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)c1nc(nc3c1CCCC3)N)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H24N6O3/c1-22-15(26)18(23(2)17(22)27)7-9-24(10-8-18)14(25)13-11-5-3-4-6-12(11)20-16(19)21-13/h3-10H2,1-2H3,(H2,19,20,21)
• InChIKey: XMLGIMMDPWSKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.915154
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.028822042
• LogD (pH = 7.4): -0.02848044
• Log P: -0.028476084
• 摩尔折射率: 99.2692 cm^3
• 极化性: 36.65153 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.23
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 1