(3S,7S)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-3-carboxylic acid

• ChemBase编号: 414544
• 分子式: C17H19N3O5S
• 平均质量: 377.41486
• 单一同位素质量: 377.10454172
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C17H19N3O5S/c1-19-8-15(18-11-19)26(23,24)20-7-13-9-25-14-5-3-2-4-12(14)6-17(13,10-20)16(21)22/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,21,22)/t13-,17+/m0/s1
• InChIKey: DVSQTUDEUDDEEO-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(1-methylimidazol-4-ylsulfonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.6238396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0089755
• LogD (pH = 7.4): -2.3969865
• Log P: 0.65482587
• 摩尔折射率: 93.5016 cm^3
• 极化性: 36.52659 Å^3
• 极化表面积: 101.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.54
• 极化表面积: 101.73 Å^2