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

• ChemBase编号: 686053
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: [C@@]12(CN(C(=O)CN3CCCCC3)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)CN1CCCCC1
• InChI: InChI=1S/C20H26N2O4/c23-18(12-21-8-4-1-5-9-21)22-11-16-13-26-17-7-3-2-6-15(17)10-20(16,14-22)19(24)25/h2-3,6-7,16H,1,4-5,8-14H2,(H,24,25)/t16-,20+/m0/s1
• InChIKey: PUJBHIJMANYCLI-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(piperidin-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-(piperidin-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-(piperidin-1-ylacetyl)-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: 3.8780262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.304146
• LogD (pH = 7.4): -1.420436
• Log P: -1.3024919
• 摩尔折射率: 97.1576 cm^3
• 极化性: 37.864334 Å^3
• 极化表面积: 70.08 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: 2.9
• LOG S: -4.29
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3