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

• ChemBase编号: 608439
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CN1CCCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)CN1CCCC1)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-25-13-4-5-14-15-9-21(17(22)10-20-6-2-3-7-20)11-19(15,18(23)24)12-26-16(14)8-13/h4-5,8,15H,2-3,6-7,9-12H2,1H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: DYKUTKJZZQTGBP-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(pyrrolidin-1-yl)acetyl]-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-[2-(pyrrolidin-1-yl)acetyl]-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-(pyrrolidin-1-ylacetyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6756222
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2479112
• LogD (pH = 7.4): -2.3398187
• Log P: -2.247368
• 摩尔折射率: 94.3636 cm^3
• 极化性: 36.733376 Å^3
• 极化表面积: 79.31 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: 1.99
• LOG S: -3.53
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4