(1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 383945
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O4/c1-11-16(12(2)24)7-17(18(25)21-11)20(27)22-9-14-5-6-15(10-22)23(19(14)26)8-13-3-4-13/h7,13-15H,3-6,8-10H2,1-2H3,(H,21,25)/t14-,15+/m0/s1
• InChIKey: HTFOPWYCCOGLLJ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonyl)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 10.188924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25049534
• LogD (pH = 7.4): -0.2511114
• Log P: -0.25048637
• 摩尔折射率: 100.5913 cm^3
• 极化性: 37.922066 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.6
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4