(2R,6R)-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 854476
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: [C@@]12([C@H](CN(C1)C(=O)[C@@H]1CC[C@@H](CC1)O)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H23NO5/c21-13-7-5-12(6-8-13)17(22)20-9-15-14-3-1-2-4-16(14)25-11-19(15,10-20)18(23)24/h1-4,12-13,15,21H,5-11H2,(H,23,24)/t12-,13+,15-,19-/m1/s1
• InChIKey: HLMADZKNWMSCLG-FCIKYMEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(cis-4-hydroxycyclohexyl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0333333
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4143199
• LogD (pH = 7.4): -2.0764387
• Log P: 1.0632226
• 摩尔折射率: 89.8021 cm^3
• 极化性: 35.149895 Å^3
• 极化表面积: 87.07 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: 2
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2