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

• ChemBase编号: 668704
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(cn(nc1)CCC(=O)O)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C16H25N3O3/c20-15(21)4-7-19-11-13(9-17-19)10-18-8-6-16(22)5-2-1-3-14(16)12-18/h9,11,14,22H,1-8,10,12H2,(H,20,21)/t14-,16-/m0/s1
• InChIKey: FPZBRFJSYNEMJN-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7007194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0944293
• LogD (pH = 7.4): -2.1160355
• Log P: -2.091335
• 摩尔折射率: 94.3898 cm^3
• 极化性: 32.300007 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.68
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5