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

• ChemBase编号: 475138
• 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)c3n(nc(c3)CCC)C)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)C
• InChI: InChI=1S/C21H25N3O4/c1-3-6-16-9-17(23(2)22-16)19(25)24-11-15-12-28-18-8-5-4-7-14(18)10-21(15,13-24)20(26)27/h4-5,7-9,15H,3,6,10-13H2,1-2H3,(H,26,27)/t15-,21+/m0/s1
• InChIKey: LONLDUDXEKMVBL-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(1-methyl-3-propyl-1H-pyrazole-5-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-(2-methyl-5-propylpyrazole-3-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-[(1-methyl-3-propyl-1H-pyrazol-5-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: 3.7839901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42044815
• LogD (pH = 7.4): -1.1277075
• Log P: 2.0486941
• 摩尔折射率: 114.8574 cm^3
• 极化性: 39.438793 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: 1.64
• LOG S: -3.4
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4