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

• ChemBase编号: 587653
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1n(nc(c1)C)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cc(nn1C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15-13-16(24(4)22-15)14-25-11-9-21(10-12-25)18-8-6-5-7-17(18)19(20(21)26)23(2)3/h5-8,13,19-20,26H,9-12,14H2,1-4H3/t19-,20+/m1/s1
• InChIKey: HWLOHDIZMNEOSY-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0102777
• LogD (pH = 7.4): -0.58797
• Log P: 1.573745
• 摩尔折射率: 116.9226 cm^3
• 极化性: 40.80236 Å^3
• 极化表面积: 44.53 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: 1.58
• LOG S: -2.13
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3