(2R,6R)-10-methoxy-4-propanoyl-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 647076
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CC)C(=O)O
• Canonical SMILES: CCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C16H19NO5/c1-3-13(18)17-7-11-10-5-4-6-12(21-2)14(10)22-9-16(11,8-17)15(19)20/h4-6,11H,3,7-9H2,1-2H3,(H,19,20)/t11-,16-/m1/s1
• InChIKey: WDRDHKDNWFAYFP-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-propanoyl-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)-10-methoxy-4-propanoyl-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-6-methoxy-2-propionyl-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8755057
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7500134
• LogD (pH = 7.4): -2.3467722
• Log P: 0.8793036
• 摩尔折射率: 78.0205 cm^3
• 极化性: 30.427534 Å^3
• 极化表面积: 76.07 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: 1.86
• LOG S: -3.02
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3