(3S,7S)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 435250
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: [C@@]12(CN(C(=O)c3nc(sc3)NC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4S/c1-19-17-20-13(9-26-17)15(22)21-7-12-8-25-14-5-3-2-4-11(14)6-18(12,10-21)16(23)24/h2-5,9,12H,6-8,10H2,1H3,(H,19,20)(H,23,24)/t12-,18+/m0/s1
• InChIKey: OYEBTLIXPKLWMQ-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.055965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2661262
• LogD (pH = 7.4): -1.4039259
• Log P: 1.7225026
• 摩尔折射率: 96.7606 cm^3
• 极化性: 36.251392 Å^3
• 极化表面积: 91.76 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: 0.72
• LOG S: -2.54
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3