(2R,3R)-3-amino-1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 576389
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)nc([nH]3)C)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-13-24-17-7-6-14(12-18(17)25-13)21(28)26-10-8-22(9-11-26)16-5-3-2-4-15(16)19(23)20(22)27/h2-7,12,19-20,27H,8-11,23H2,1H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: WHGDWBLTHCOBBV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 12.19636
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1689496
• LogD (pH = 7.4): -0.66021365
• Log P: 1.044804
• 摩尔折射率: 107.1612 cm^3
• 极化性: 42.412426 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.33
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 1