2-[(1S,5R)-3-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 688625
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]2C(=O)N(CC(=O)N(C)C)[C@@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C19H26N4O4/c1-12-5-8-15(18(26)21(12)4)19(27)22-9-13-6-7-14(10-22)23(17(13)25)11-16(24)20(2)3/h5,8,13-14H,6-7,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: QMTFDLCVCRHBRC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(1,6-dimethyl-2-oxopyridine-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(1,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.453675
• LogD (pH = 7.4): -1.4536742
• Log P: -1.4536742
• 摩尔折射率: 101.6959 cm^3
• 极化性: 37.959927 Å^3
• 极化表面积: 81.24 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: 0
• Log P: -1.47
• LOG S: -1.99
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 3