2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase编号: 774788
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC2([C@@H](C[C@@H]2OC)O)CC1)C)c1ccccc1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1c(C)nn(c1C)c1ccccc1)O
• InChI: InChI=1S/C22H29N3O3/c1-15-18(16(2)25(23-15)17-7-5-4-6-8-17)13-21(27)24-11-9-22(10-12-24)19(26)14-20(22)28-3/h4-8,19-20,26H,9-14H2,1-3H3/t19-,20+/m1/s1
• InChIKey: MGMUCXLBLJXZQD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1942372
• LogD (pH = 7.4): 1.1951277
• Log P: 1.195139
• 摩尔折射率: 108.7872 cm^3
• 极化性: 42.245945 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.73
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4