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

• ChemBase编号: 824189
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H19NO4/c19-15(11-4-3-5-11)18-8-13-12-6-1-2-7-14(12)22-10-17(13,9-18)16(20)21/h1-2,6-7,11,13H,3-5,8-10H2,(H,20,21)/t13-,17-/m1/s1
• InChIKey: ISQXHPMJWACYAA-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.057641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1065679
• LogD (pH = 7.4): -1.5642833
• Log P: 1.5608039
• 摩尔折射率: 78.9306 cm^3
• 极化性: 30.82945 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: 2.44
• LOG S: -3.48
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2