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

• ChemBase编号: 341616
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@@]12(CN(C(=O)CCn3c(ncc3)CC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-2-18-22-8-10-23(18)9-7-19(25)24-12-16-13-28-17-6-4-3-5-15(17)11-21(16,14-24)20(26)27/h3-6,8,10,16H,2,7,9,11-14H2,1H3,(H,26,27)/t16-,21+/m0/s1
• InChIKey: GEYNLAGGWNMUQX-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[3-(2-ethyl-1H-imidazol-1-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-(2-ethylimidazol-1-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-(2-ethyl-1H-imidazol-1-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: 3.8861115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20626996
• LogD (pH = 7.4): -0.18857563
• Log P: 0.18446825
• 摩尔折射率: 102.704 cm^3
• 极化性: 39.728485 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.83
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5