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

• ChemBase编号: 532766
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: [C@@]12(CN(C(=O)Nc3c(OC)cccc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-27-18-9-5-3-7-16(18)22-20(26)23-11-15-12-28-17-8-4-2-6-14(17)10-21(15,13-23)19(24)25/h2-9,15H,10-13H2,1H3,(H,22,26)(H,24,25)/t15-,21+/m0/s1
• InChIKey: CWODVVSNPSDLIN-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[(2-methoxyphenyl)carbamoyl]-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-methoxyphenyl)carbamoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-{[(2-methoxyphenyl)amino]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: 3.7817988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6969077
• LogD (pH = 7.4): -0.85397565
• Log P: 2.4166846
• 摩尔折射率: 103.1816 cm^3
• 极化性: 39.27031 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 2.73
• LOG S: -4.32
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 3