(3S,7S)-5-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 449897
• 分子式: C18H17F2N3O4
• 平均质量: 377.3420864
• 单一同位素质量: 377.11871248
• SMILES: [C@@]12(CN(C(=O)c3nn(cc3)C(F)F)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C18H17F2N3O4/c19-17(20)23-6-5-13(21-23)15(24)22-8-12-9-27-14-4-2-1-3-11(14)7-18(12,10-22)16(25)26/h1-6,12,17H,7-10H2,(H,25,26)/t12-,18+/m0/s1
• InChIKey: WTOGQYRJNPJBAE-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[1-(difluoromethyl)pyrazole-3-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.048888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79868263
• LogD (pH = 7.4): -0.8690684
• Log P: 2.2613
• 摩尔折射率: 100.7974 cm^3
• 极化性: 33.708553 Å^3
• 极化表面积: 84.66 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: 0.62
• LOG S: -2.48
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3