3-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 726310
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3c(=O)c4c(nc3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N4O4S/c1-27(25,26)21-8-13-6-7-14(10-21)22(9-13)17(23)11-20-12-19-16-5-3-2-4-15(16)18(20)24/h2-5,12-14H,6-11H2,1H3/t13-,14+/m0/s1
• InChIKey: ZKVHSTUFUMUDDY-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189402
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7951897
• LogD (pH = 7.4): -0.7940648
• Log P: -0.79405046
• 摩尔折射率: 101.24 cm^3
• 极化性: 38.55396 Å^3
• 极化表面积: 90.36 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.51
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2