(2R,6R)-4-[(4-methylpiperidin-1-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-6-carboxylic acid

• ChemBase编号: 644582
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)c1c(OC2)cccc1)C(=O)O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H24N2O5S/c1-13-6-8-19(9-7-13)26(23,24)20-10-15-14-4-2-3-5-16(14)25-12-18(15,11-20)17(21)22/h2-5,13,15H,6-12H2,1H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: QFYINYCZKACJDP-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[(4-methylpiperidin-1-yl)sulfonyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(4-methylpiperidin-1-ylsulfonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(4-methylpiperidin-1-yl)sulfonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7506564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78977525
• LogD (pH = 7.4): -2.324221
• Log P: 0.96016073
• 摩尔折射率: 95.7901 cm^3
• 极化性: 38.332508 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.94
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 1