(2R,3R)-3-amino-1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 373582
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c24-20-18-8-4-5-9-19(18)23(22(20)28)10-12-27(13-11-23)15-17-14-25-26-21(17)16-6-2-1-3-7-16/h1-9,14,20,22,28H,10-13,15,24H2,(H,25,26)/t20-,22+/m1/s1
• InChIKey: FIMWSLPFQFALNV-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.81301
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4833357
• LogD (pH = 7.4): -0.6400332
• Log P: 2.6161451
• 摩尔折射率: 111.9325 cm^3
• 极化性: 44.59692 Å^3
• 极化表面积: 78.17 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: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -2.42
• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 3