(1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 865904
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C18H25N3O4/c1-3-19-7-6-13(10-16(19)22)17(23)20-11-14-4-5-15(12-20)21(18(14)24)8-9-25-2/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VWPDISURNBQWJM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.616498
• LogD (pH = 7.4): -0.61649644
• Log P: -0.61649644
• 摩尔折射率: 93.8936 cm^3
• 极化性: 35.584938 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5