(3S,7S)-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-triene-3-carboxylic acid

• ChemBase编号: 315736
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@]2([C@@H](C1)COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C21H25N3O4/c1-13(2)16-8-17(23(3)22-16)19(25)24-10-15-11-28-18-7-5-4-6-14(18)9-21(15,12-24)20(26)27/h4-8,13,15H,9-12H2,1-3H3,(H,26,27)/t15-,21+/m0/s1
• InChIKey: KBUZICWTUBBRND-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(5-isopropyl-2-methylpyrazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-[(3-isopropyl-1-methyl-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: 3.7200544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45751488
• LogD (pH = 7.4): -1.0564835
• Log P: 2.1422105
• 摩尔折射率: 114.8309 cm^3
• 极化性: 39.4385 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.23
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3