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

• ChemBase编号: 767175
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C18H21NO5/c1-23-12-5-6-13-14-8-19(16(20)11-3-2-4-11)9-18(14,17(21)22)10-24-15(13)7-12/h5-7,11,14H,2-4,8-10H2,1H3,(H,21,22)/t14-,18-/m1/s1
• InChIKey: VADWHNPWFFUYJG-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-cyclobutanecarbonyl-11-methoxy-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-cyclobutanecarbonyl-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(cyclobutylcarbonyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.896764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20569648
• LogD (pH = 7.4): -1.8121351
• Log P: 1.4031326
• 摩尔折射率: 85.3938 cm^3
• 极化性: 33.372364 Å^3
• 极化表面积: 76.07 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: 2.24
• LOG S: -3.53
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3