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

• ChemBase编号: 377765
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@@]12([C@H](CN(C1)C1CCN(CC1)CC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-2-20-9-7-14(8-10-20)21-11-16-15-5-3-4-6-17(15)24-13-19(16,12-21)18(22)23/h3-6,14,16H,2,7-13H2,1H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: LMCPOLYEOAWDMS-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-(1-ethylpiperidin-4-yl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1932209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.143812
• LogD (pH = 7.4): -1.543678
• Log P: -1.2510872
• 摩尔折射率: 92.8589 cm^3
• 极化性: 36.320267 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.22
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3