(2R,3R)-3-[ethyl(methyl)amino]-1'-(2-methyl-1H-imidazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 441950
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc([nH]c1)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)N(CC)C)O)CC1
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1c[nH]c(n1)C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-24(3)18-15-7-5-6-8-16(15)21(19(18)26)9-11-25(12-10-21)20(27)17-13-22-14(2)23-17/h5-8,13,18-19,26H,4,9-12H2,1-3H3,(H,22,23)/t18-,19+/m1/s1
• InChIKey: LCTQQMSOTDHSIB-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.425962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0685842
• LogD (pH = 7.4): -0.48922777
• Log P: 1.1983624
• 摩尔折射率: 105.6514 cm^3
• 极化性: 40.43997 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 0.89
• LOG S: -2.65
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3