(3S,7S)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 525364
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: [C@@]12(CN(C(=O)CCc3nc([nH]n3)C)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)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H22N4O4/c1-12-20-16(22-21-12)6-7-17(24)23-9-14-10-27-15-5-3-2-4-13(15)8-19(14,11-23)18(25)26/h2-5,14H,6-11H2,1H3,(H,25,26)(H,20,21,22)/t14-,19+/m0/s1
• InChIKey: IMKPGATWCVVWNL-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-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-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-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: 3.763785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.67834955
• LogD (pH = 7.4): -2.2234976
• Log P: 0.85379654
• 摩尔折射率: 97.8208 cm^3
• 极化性: 37.03843 Å^3
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.98
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 4