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

• ChemBase编号: 658968
• 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(C(=O)C(N3CCOCC3)(C)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-19(2,22-7-9-26-10-8-22)17(23)21-11-15-14-5-3-4-6-16(14)27-13-20(15,12-21)18(24)25/h3-6,15H,7-13H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: CIGVEXOCOLAIEJ-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-methyl-2-(morpholin-4-yl)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-[2-methyl-2-(morpholin-4-yl)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-(2-methyl-2-morpholin-4-ylpropanoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8393948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2514553
• LogD (pH = 7.4): -2.1823509
• Log P: -1.2152817
• 摩尔折射率: 98.6411 cm^3
• 极化性: 38.5822 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: 2.14
• LOG S: -3.76
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3