N,N-dimethyl-2-[(1S,5R)-6-(4-oxo-3,4-dihydroquinazoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 629690
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H25N5O3/c1-23(2)17(26)12-24-9-13-7-8-14(11-24)25(10-13)20(28)18-21-16-6-4-3-5-15(16)19(27)22-18/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,27)/t13-,14+/m0/s1
• InChIKey: NYRWWSMFMLVSLB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(4-oxo-3,4-dihydroquinazoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(4-oxo-3H-quinazoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(4-oxo-3,4-dihydroquinazolin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 7.8574624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7527176
• LogD (pH = 7.4): -0.42148146
• Log P: -0.5369444
• 摩尔折射率: 106.3721 cm^3
• 极化性: 39.602936 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.24
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3