(2R,3R)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methylpiperazin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 637541
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)C)O)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: CN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C22H31N5O/c1-25-12-14-27(15-13-25)20-17-4-2-3-5-18(17)22(21(20)28)6-10-26(11-7-22)16-19-23-8-9-24-19/h2-5,8-9,20-21,28H,6-7,10-16H2,1H3,(H,23,24)/t20-,21+/m1/s1
• InChIKey: ONACMHUTNWFUNU-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methylpiperazin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methylpiperazin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(1H-imidazol-2-ylmethyl)-3-(4-methyl-1-piperazinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 12.596611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.325637
• LogD (pH = 7.4): -0.41648257
• Log P: 0.8963297
• 摩尔折射率: 111.8821 cm^3
• 极化性: 43.60927 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.09
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 3