2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 843892
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c25-19-16-3-1-2-4-17(16)21-18(22-19)20(26)24-11-14-7-8-15(12-24)23(10-14)9-13-5-6-13/h1-4,13-15H,5-12H2,(H,21,22,25)/t14-,15-/m1/s1
• InChIKey: QFQCPNQZCDTSRL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 7.764312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5123245
• LogD (pH = 7.4): 0.038175706
• Log P: 0.3689177
• 摩尔折射率: 100.6139 cm^3
• 极化性: 37.634975 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3