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

• ChemBase编号: 457531
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H21NO4/c20-16(12-5-1-2-6-12)19-9-14-13-7-3-4-8-15(13)23-11-18(14,10-19)17(21)22/h3-4,7-8,12,14H,1-2,5-6,9-11H2,(H,21,22)/t14-,18-/m1/s1
• InChIKey: OPTVNCCXRBLHMG-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.117162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60798234
• LogD (pH = 7.4): -1.0827099
• Log P: 2.0053725
• 摩尔折射率: 83.5316 cm^3
• 极化性: 32.663345 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.07
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2