4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 541988
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C14H21N3O3/c18-13(19)12-10(7-15-16-12)8-17-6-5-14(20)4-2-1-3-11(14)9-17/h7,11,20H,1-6,8-9H2,(H,15,16)(H,18,19)/t11-,14-/m0/s1
• InChIKey: WNVRXZNKKHFZBH-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.783569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8874737
• LogD (pH = 7.4): -1.9093289
• Log P: -1.8876437
• 摩尔折射率: 75.274 cm^3
• 极化性: 28.621403 Å^3
• 极化表面积: 89.45 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: 3
• Log P: 0.02
• LOG S: -1.25
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3