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

• ChemBase编号: 666365
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCN(CC1)C)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-21-7-5-13(6-8-21)18(23)22-10-16-15-4-3-14(26-2)9-17(15)27-12-20(16,11-22)19(24)25/h3-4,9,13,16H,5-8,10-12H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: OTZWLPPNOHEPRM-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6030824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.06868
• LogD (pH = 7.4): -2.0785582
• Log P: -2.0659864
• 摩尔折射率: 99.1199 cm^3
• 极化性: 38.56615 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.55
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3