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

• ChemBase编号: 523977
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CN1CCOCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O5/c21-16(10-19-5-7-24-8-6-19)20-9-14-13-3-1-2-4-15(13)25-12-18(14,11-20)17(22)23/h1-4,14H,5-12H2,(H,22,23)/t14-,18-/m1/s1
• InChIKey: IGFZHGLUEVENQI-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7338104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0453594
• LogD (pH = 7.4): -3.262396
• Log P: -1.9059516
• 摩尔折射率: 89.4339 cm^3
• 极化性: 34.917755 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: 1.44
• LOG S: -2.96
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3