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

• ChemBase编号: 670810
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)Cn1cncn1
• InChI: InChI=1S/C17H21N5O2/c18-15-12-3-1-2-4-13(12)17(16(15)24)5-7-21(8-6-17)14(23)9-22-11-19-10-20-22/h1-4,10-11,15-16,24H,5-9,18H2/t15-,16+/m1/s1
• InChIKey: HJUZBIGDEPVVJJ-CVEARBPZSA-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-1,2,4-triazol-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-(1,2,4-triazol-1-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-(1H-1,2,4-triazol-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7345073
• LogD (pH = 7.4): -2.5026383
• Log P: -0.8027781
• 摩尔折射率: 100.7159 cm^3
• 极化性: 34.329567 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.43
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 2