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

• ChemBase编号: 591122
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@@]12(CN(C(=O)CN3CCCCCC3)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)CN1CCCCCC1
• InChI: InChI=1S/C21H28N2O4/c24-19(13-22-9-5-1-2-6-10-22)23-12-17-14-27-18-8-4-3-7-16(18)11-21(17,15-23)20(25)26/h3-4,7-8,17H,1-2,5-6,9-15H2,(H,25,26)/t17-,21+/m0/s1
• InChIKey: DAZBQXWAGOHEBR-LAUBAEHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(azepan-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-(azepan-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-(azepan-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: 3.8402867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.87717444
• LogD (pH = 7.4): -0.91711193
• Log P: -0.8732588
• 摩尔折射率: 101.7586 cm^3
• 极化性: 39.70119 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: 3.47
• LOG S: -4.88
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3