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

• ChemBase编号: 429906
• 分子式: C18H18ClN3O4
• 平均质量: 375.80622
• 单一同位素质量: 375.09858375
• SMILES: [C@@]12(CN(C(=O)c3n(ncc3Cl)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C18H18ClN3O4/c1-21-15(13(19)7-20-21)16(23)22-8-12-9-26-14-5-3-2-4-11(14)6-18(12,10-22)17(24)25/h2-5,7,12H,6,8-10H2,1H3,(H,24,25)/t12-,18+/m0/s1
• InChIKey: XXBGEZXPJMPPJR-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(4-chloro-1-methyl-1H-pyrazole-5-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-(4-chloro-2-methylpyrazole-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-[(4-chloro-1-methyl-1H-pyrazol-5-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: 3.7659595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26250356
• LogD (pH = 7.4): -1.8050202
• Log P: 1.4727372
• 摩尔折射率: 105.8428 cm^3
• 极化性: 35.993187 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: 1.57
• LOG S: -3.28
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2