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

• ChemBase编号: 732478
• 分子式: C17H21N3O5
• 平均质量: 347.36574
• 单一同位素质量: 347.14812079
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CNC(=O)N(C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-19(2)16(24)18-7-14(21)20-8-12-11-5-3-4-6-13(11)25-10-17(12,9-20)15(22)23/h3-6,12H,7-10H2,1-2H3,(H,18,24)(H,22,23)/t12-,17-/m1/s1
• InChIKey: KHKABBGAPBEATI-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{2-[(dimethylcarbamoyl)amino]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)-4-{2-[(dimethylcarbamoyl)amino]acetyl}-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}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.742714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.412576
• LogD (pH = 7.4): -3.9427948
• Log P: -0.65503764
• 摩尔折射率: 88.204 cm^3
• 极化性: 33.977985 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 1.23
• LOG S: -2.78
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3