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

• ChemBase编号: 444204
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H24N4O2/c1-13-6-7-17-15(12-13)19(25-24-17)21(28)26-10-8-22(9-11-26)16-5-3-2-4-14(16)18(23)20(22)27/h2-7,12,18,20,27H,8-11,23H2,1H3,(H,24,25)/t18-,20+/m1/s1
• InChIKey: XGANHYZMCXLDOB-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.411613
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0735793
• LogD (pH = 7.4): 0.15814587
• Log P: 1.6612575
• 摩尔折射率: 108.4943 cm^3
• 极化性: 42.42003 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: 0.95
• LOG S: -2.76
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 1