(1S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 119550
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: C12[C@]3(O[C@H](C2C(=O)O)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C19H18N2O4/c22-17-16-15(18(23)24)14-5-7-19(16,25-14)10-21(17)8-6-11-9-20-13-4-2-1-3-12(11)13/h1-5,7,9,14-16,20H,6,8,10H2,(H,23,24)/t14-,15?,16?,19-/m1/s1
• InChIKey: SGHPRHVRHUWVMB-GKSFYBEXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (3aS,6R)-2-(2-(1H-indol-3-yl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162107872
• PubChem CID: 16394583

理论计算性质

• Acid pKa: 4.144456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1039618
• LogD (pH = 7.4): -1.803044
• Log P: 1.2674253
• 摩尔折射率: 90.4056 cm^3
• 极化性: 35.773186 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true