(3S,7S)-5-(1-methyl-1H-pyrazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 351665
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [C@@]12(CN(C(=O)c3cn(nc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-20-8-13(7-19-20)16(22)21-9-14-10-25-15-5-3-2-4-12(15)6-18(14,11-21)17(23)24/h2-5,7-8,14H,6,9-11H2,1H3,(H,23,24)/t14-,18+/m0/s1
• InChIKey: RWPMETGJRRUPHV-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-methyl-1H-pyrazole-4-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-methylpyrazole-4-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-methyl-1H-pyrazol-4-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: 3.7742667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7794956
• LogD (pH = 7.4): -2.325832
• Log P: 0.9486914
• 摩尔折射率: 101.1605 cm^3
• 极化性: 34.018543 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.31
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2