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

• ChemBase编号: 423351
• 分子式: C19H19NO4S
• 平均质量: 357.42346
• 单一同位素质量: 357.10347909
• SMILES: [C@@]12(CN(C(=O)c3sc(cc3)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C19H19NO4S/c1-12-6-7-16(25-12)17(21)20-9-14-10-24-15-5-3-2-4-13(15)8-19(14,11-20)18(22)23/h2-7,14H,8-11H2,1H3,(H,22,23)/t14-,19+/m0/s1
• InChIKey: JGVMDNBREYJFFA-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(5-methylthiophene-2-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-(5-methylthiophene-2-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-[(5-methyl-2-thienyl)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: 4.3980083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.946152
• LogD (pH = 7.4): 0.19003618
• Log P: 3.0795736
• 摩尔折射率: 94.2033 cm^3
• 极化性: 35.860023 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.49
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2