7-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 827642
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2cc3c(c(=O)n(cn3)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C20H26N4O3/c1-22-13-21-18-9-15(4-6-17(18)20(22)26)19(25)24-11-14-3-5-16(12-24)23(10-14)7-8-27-2/h4,6,9,13-14,16H,3,5,7-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: BISXGUPYNYTWPC-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9780191
• LogD (pH = 7.4): -0.2042725
• Log P: 0.6166405
• 摩尔折射率: 105.5829 cm^3
• 极化性: 38.855106 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.66
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4