(2R,3R)-3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 334716
• 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(Cc3n(ccn3)C)CC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCN(CC2)Cc2nccn2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H31N5O/c1-25-11-10-24-19(25)16-26-12-14-27(15-13-26)20-17-4-2-3-5-18(17)22(21(20)28)6-8-23-9-7-22/h2-5,10-11,20-21,23,28H,6-9,12-16H2,1H3/t20-,21+/m1/s1
• InChIKey: ZSPICZZWPBLNBE-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904533
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.54068
• LogD (pH = 7.4): -2.4326775
• Log P: 0.73695785
• 摩尔折射率: 111.4841 cm^3
• 极化性: 43.52719 Å^3
• 极化表面积: 56.56 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: 0.81
• LOG S: -1.66
• 极化表面积: 56.56 Å^2
• 可自由旋转的化学键: 3