(2R,3R)-3-amino-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 582197
• 分子式: C18H20N8O2
• 平均质量: 380.4038
• 单一同位素质量: 380.17092192
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1c[nH]nc1n1cnnn1)cccc2
• InChI: InChI=1S/C18H20N8O2/c19-14-11-3-1-2-4-13(11)18(15(14)27)5-7-25(8-6-18)17(28)12-9-20-22-16(12)26-10-21-23-24-26/h1-4,9-10,14-15,27H,5-8,19H2,(H,20,22)/t14-,15+/m1/s1
• InChIKey: MWBXHYRDIZIFSG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 12.949728
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.3599944
• LogD (pH = 7.4): -2.1283116
• Log P: -0.4284531
• 摩尔折射率: 104.7458 cm^3
• 极化性: 37.88085 Å^3
• 极化表面积: 138.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.99
• 极化表面积: 138.84 Å^2
• 可自由旋转的化学键: 2