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

• ChemBase编号: 761830
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CNC)C(=O)O
• Canonical SMILES: CNCC(=O)N1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c1-17-6-14(19)18-7-12-11-4-3-10(22-2)5-13(11)23-9-16(12,8-18)15(20)21/h3-5,12,17H,6-9H2,1-2H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: ZFUAXCSACLPYSF-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(methylamino)acetyl]-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)-11-methoxy-4-[2-(methylamino)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-(N-methylglycyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.588538
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7880912
• LogD (pH = 7.4): -2.7985148
• Log P: -2.7855098
• 摩尔折射率: 81.5279 cm^3
• 极化性: 31.95545 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.22
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 4