(2R,6R)-4-[2-methyl-2-(morpholin-4-yl)propyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 763869
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)CC(N1CCOCC1)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)CC(N1CCOCC1)(C)C)cccc3
• InChI: InChI=1S/C20H28N2O4/c1-19(2,22-7-9-25-10-8-22)12-21-11-16-15-5-3-4-6-17(15)26-14-20(16,13-21)18(23)24/h3-6,16H,7-14H2,1-2H3,(H,23,24)/t16-,20-/m1/s1
• InChIKey: XWYNQMQDQXJFRQ-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2658033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1600106
• LogD (pH = 7.4): -1.1250367
• Log P: -1.1253341
• 摩尔折射率: 98.8098 cm^3
• 极化性: 38.862488 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.87
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4