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

• ChemBase编号: 734940
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)n(ncc1)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H26N4O2/c1-22(2)17-14-6-4-5-7-15(14)20(18(17)25)9-12-24(13-10-20)19(26)16-8-11-21-23(16)3/h4-8,11,17-18,25H,9-10,12-13H2,1-3H3/t17-,18+/m1/s1
• InChIKey: VGMQMAFIIHHFEJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(1-methyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(2-methylpyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(1-methyl-1H-pyrazol-5-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): -2.2955105
• LogD (pH = 7.4): -0.6241753
• Log P: 0.7989706
• 摩尔折射率: 112.6602 cm^3
• 极化性: 38.589085 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.18
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2