(1S,6R)-9-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 816970
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nc(nc2c1CCCC2)N(C)C)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H25N5O/c1-21(2)17-19-14-6-4-3-5-13(14)16(20-17)22-11-7-8-12(22)10-18-15(23)9-11/h11-12H,3-10H2,1-2H3,(H,18,23)/t11-,12+/m1/s1
• InChIKey: XGJXXQVHHRKNSC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.261428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87135065
• LogD (pH = 7.4): 2.159737
• Log P: 2.350773
• 摩尔折射率: 91.3127 cm^3
• 极化性: 33.634106 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: 2.47
• LOG S: -3.61
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2