(2R,3R)-3-(dimethylamino)-1'-(1-ethyl-1H-pyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 646961
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-14-15(13-22-25)20(27)24-11-9-21(10-12-24)17-8-6-5-7-16(17)18(19(21)26)23(2)3/h5-8,13-14,18-19,26H,4,9-12H2,1-3H3/t18-,19+/m1/s1
• InChIKey: ILGZZJZCESFSDL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(1-ethyl-1H-pyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(1-ethylpyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8587017
• LogD (pH = 7.4): -0.18736842
• Log P: 1.2357774
• 摩尔折射率: 117.5313 cm^3
• 极化性: 40.427525 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3