(2R,6R)-4-{3-[(2-methoxyethyl)(methyl)amino]propanoyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 853085
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCN(CCOC)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: COCCN(CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C19H26N2O5/c1-20(9-10-25-2)8-7-17(22)21-11-15-14-5-3-4-6-16(14)26-13-19(15,12-21)18(23)24/h3-6,15H,7-13H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: VXVSJXPLTXHQMR-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{3-[(2-methoxyethyl)(methyl)amino]propanoyl}-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-{3-[(2-methoxyethyl)(methyl)amino]propanoyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[N-(2-methoxyethyl)-N-methyl-beta-alanyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.782917
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3178394
• LogD (pH = 7.4): -2.3240323
• Log P: -2.3135376
• 摩尔折射率: 96.1023 cm^3
• 极化性: 37.466293 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.56
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7