1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 703741
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H30N4O2/c1-4-16-14(2)24-26(15(16)3)13-19(27)25-11-9-22(10-12-25)18-8-6-5-7-17(18)20(23)21(22)28/h5-8,20-21,28H,4,9-13,23H2,1-3H3/t20-,21+/m1/s1
• InChIKey: IWQICUVPBJOJEO-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7610089
• LogD (pH = 7.4): -0.5272217
• Log P: 1.1726631
• 摩尔折射率: 120.9252 cm^3
• 极化性: 42.32215 Å^3
• 极化表面积: 84.38 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: 2
• Log P: 2.39
• LOG S: -4.03
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3