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

• ChemBase编号: 680048
• 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)c3c(nc(s3)N)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4S/c1-10-14(26-17(19)20-10)15(22)21-7-12-8-25-13-5-3-2-4-11(13)6-18(12,9-21)16(23)24/h2-5,12H,6-9H2,1H3,(H2,19,20)(H,23,24)/t12-,18+/m0/s1
• InChIKey: ZLOXTLGHPVJMTJ-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(2-amino-4-methyl-1,3-thiazole-5-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-amino-4-methyl-1,3-thiazole-5-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-amino-4-methyl-1,3-thiazol-5-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: 4.334518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.008277181
• LogD (pH = 7.4): -1.7100135
• Log P: 0.9976104
• 摩尔折射率: 96.0148 cm^3
• 极化性: 36.176167 Å^3
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.77
• 极化表面积: 105.75 Å^2
• 可自由旋转的化学键: 2