1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 428174
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cn1cnnn1
• InChI: InChI=1S/C16H20N6O2/c17-14-11-3-1-2-4-12(11)16(15(14)24)5-7-21(8-6-16)13(23)9-22-10-18-19-20-22/h1-4,10,14-15,24H,5-9,17H2/t14-,15+/m1/s1
• InChIKey: YENUYPXNQPVTMA-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-(1H-tetrazol-1-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.096177
• LogD (pH = 7.4): -2.8645103
• Log P: -1.1646527
• 摩尔折射率: 100.115 cm^3
• 极化性: 33.49286 Å^3
• 极化表面积: 110.16 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: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.67
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 2