(2R,3R)-3-(dimethylamino)-1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 521673
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1c(n(nc1)CC)C)CC2
• Canonical SMILES: CCn1ncc(c1C)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C
• InChI: InChI=1S/C22H32N4O/c1-5-26-16(2)17(14-23-26)15-25-12-10-22(11-13-25)19-9-7-6-8-18(19)20(21(22)27)24(3)4/h6-9,14,20-21,27H,5,10-13,15H2,1-4H3/t20-,21+/m1/s1
• InChIKey: HDGMWWYCBSJZGA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6153016
• LogD (pH = 7.4): -0.22574605
• Log P: 2.078743
• 摩尔折射率: 122.3519 cm^3
• 极化性: 42.647137 Å^3
• 极化表面积: 44.53 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: 2.06
• LOG S: -2.64
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4