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

• ChemBase编号: 488897
• 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)Cc3cscc3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)Cc1ccsc1
• InChI: InChI=1S/C19H19NO4S/c21-17(7-13-5-6-25-11-13)20-9-15-10-24-16-4-2-1-3-14(16)8-19(15,12-20)18(22)23/h1-6,11,15H,7-10,12H2,(H,22,23)/t15-,19+/m0/s1
• InChIKey: YUFQPYBMCGCTCV-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[2-(thiophen-3-yl)acetyl]-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-(thiophen-3-yl)acetyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(3-thienylacetyl)-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: 4.5533586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2894063
• LogD (pH = 7.4): -0.48390722
• Log P: 2.2814386
• 摩尔折射率: 93.4143 cm^3
• 极化性: 36.12751 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.41
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3