(2R,6R)-4-[3-(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: 848115
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCN1CCOCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCN1CCOCC1
• InChI: InChI=1S/C19H24N2O5/c22-17(5-6-20-7-9-25-10-8-20)21-11-15-14-3-1-2-4-16(14)26-13-19(15,12-21)18(23)24/h1-4,15H,5-13H2,(H,23,24)/t15-,19-/m1/s1
• InChIKey: GCGFKLZWJKFBEX-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[3-(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-[3-(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-(3-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: 3.698726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.420841
• LogD (pH = 7.4): -2.764548
• Log P: -2.4272645
• 摩尔折射率: 94.1333 cm^3
• 极化性: 36.74936 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: 1.27
• LOG S: -2.91
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4