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

• ChemBase编号: 533975
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC)C)O)CCN(Cc1nc([nH]c1)C)CC2
• Canonical SMILES: CCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C22H32N4O/c1-4-11-25(3)20-18-7-5-6-8-19(18)22(21(20)27)9-12-26(13-10-22)15-17-14-23-16(2)24-17/h5-8,14,20-21,27H,4,9-13,15H2,1-3H3,(H,23,24)/t20-,21+/m1/s1
• InChIKey: RBSIQGYCPDGQAN-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.314069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3697002
• LogD (pH = 7.4): -0.43417943
• Log P: 2.0599108
• 摩尔折射率: 109.6961 cm^3
• 极化性: 42.737896 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.89
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5