(3S,7S)-5-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 748382
• 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)c3c(nn(c3)CCC)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-3-8-24-11-17(14(2)22-24)19(25)23-10-16-12-28-18-7-5-4-6-15(18)9-21(16,13-23)20(26)27/h4-7,11,16H,3,8-10,12-13H2,1-2H3,(H,26,27)/t16-,21+/m0/s1
• InChIKey: IBHWQGJKERQIJG-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(3-methyl-1-propyl-1H-pyrazole-4-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-(3-methyl-1-propylpyrazole-4-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-[(3-methyl-1-propyl-1H-pyrazol-4-yl)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: 3.7793112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22657673
• LogD (pH = 7.4): -1.3171715
• Log P: 1.8477798
• 摩尔折射率: 115.0246 cm^3
• 极化性: 39.437584 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4