(3S,7S)-5-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 411603
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12(CN(C(=O)Cn3nccc3C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)Cn1nccc1C
• InChI: InChI=1S/C19H21N3O4/c1-13-6-7-20-22(13)10-17(23)21-9-15-11-26-16-5-3-2-4-14(16)8-19(15,12-21)18(24)25/h2-7,15H,8-12H2,1H3,(H,24,25)/t15-,19+/m0/s1
• InChIKey: FODIJLOZYPDOIL-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-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-[2-(5-methylpyrazol-1-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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: 3.9676855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58947146
• LogD (pH = 7.4): -2.2184403
• Log P: 0.8259789
• 摩尔折射率: 105.1386 cm^3
• 极化性: 36.054035 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: 2.21
• LOG S: -3.68
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3