4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase编号: 469416
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1nc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-20-11-6-7-12(20)10-21(9-8-11)16(22)15-13-4-2-3-5-14(13)18-17(23)19-15/h2-5,11-12H,6-10H2,1H3,(H,18,19,23)/t11-,12+/m0/s1
• InChIKey: GZVJQENTFHEXAW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2-dihydroquinazolin-2-one
• IUPAC传统名: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-quinazolin-2-one
• 别名: 4-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}quinazolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.085658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9995505
• LogD (pH = 7.4): -0.30439624
• Log P: 0.8253321
• 摩尔折射率: 88.165 cm^3
• 极化性: 33.049576 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1