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

• ChemBase编号: 764716
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1n(ccn1)CC)C)O)CCNCC2
• Canonical SMILES: CCn1ccnc1CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C20H28N4O/c1-3-24-13-12-22-17(24)14-23(2)18-15-6-4-5-7-16(15)20(19(18)25)8-10-21-11-9-20/h4-7,12-13,18-19,21,25H,3,8-11,14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SSQLQWMAZXBSFA-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2815886
• LogD (pH = 7.4): -1.1416585
• Log P: 1.2466462
• 摩尔折射率: 100.1826 cm^3
• 极化性: 39.046623 Å^3
• 极化表面积: 53.32 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: 2
• Log P: 1.06
• LOG S: -1.58
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4