(2R,6R)-4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 626724
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1nc(sc1)N)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCc1csc(n1)N
• InChI: InChI=1S/C18H19N3O4S/c19-17-20-11(8-26-17)5-6-15(22)21-7-13-12-3-1-2-4-14(12)25-10-18(13,9-21)16(23)24/h1-4,8,13H,5-7,9-10H2,(H2,19,20)(H,23,24)/t13-,18-/m1/s1
• InChIKey: HRYFWKOIWWKDIX-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.693149
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39847836
• LogD (pH = 7.4): -1.9771643
• Log P: -0.07623649
• 摩尔折射率: 95.2116 cm^3
• 极化性: 36.441734 Å^3
• 极化表面积: 105.75 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 4