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

• ChemBase编号: 364680
• 分子式: C18H23N3O6
• 平均质量: 377.39172
• 单一同位素质量: 377.15868547
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CNC(=O)N(C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)CNC(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H23N3O6/c1-20(2)17(25)19-7-15(22)21-8-13-12-5-4-11(26-3)6-14(12)27-10-18(13,9-21)16(23)24/h4-6,13H,7-10H2,1-3H3,(H,19,25)(H,23,24)/t13-,18-/m1/s1
• InChIKey: BGRQVFYAWCHBDT-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6285684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6805003
• LogD (pH = 7.4): -4.1455646
• Log P: -0.8127089
• 摩尔折射率: 94.6672 cm^3
• 极化性: 36.529877 Å^3
• 极化表面积: 108.41 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: 1.03
• LOG S: -2.83
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 4