(3S,7S)-5-(5-cyclopropyl-3-methyl-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: 725800
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: [C@@]12(CN(C(=O)c3c([nH]nc3C)C3CC3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: Cc1n[nH]c(c1C(=O)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O)C1CC1
• InChI: InChI=1S/C21H23N3O4/c1-12-17(18(23-22-12)13-6-7-13)19(25)24-9-15-10-28-16-5-3-2-4-14(16)8-21(15,11-24)20(26)27/h2-5,13,15H,6-11H2,1H3,(H,22,23)(H,26,27)/t15-,21+/m0/s1
• InChIKey: IVXZPZDQPQAQOH-YCRPNKLZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(5-cyclopropyl-3-methyl-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-cyclopropyl-5-methyl-2H-pyrazole-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-[(5-cyclopropyl-3-methyl-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: 3.9068897
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.049164362
• LogD (pH = 7.4): -1.6457716
• Log P: 1.3845004
• 摩尔折射率: 102.8791 cm^3
• 极化性: 38.72172 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 2.39
• LOG S: -4.02
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 3