1-[(2R,3R)-3-[ethyl(methyl)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: 724608
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)Cn1ncnc1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C20H27N5O2/c1-3-23(2)18-15-6-4-5-7-16(15)20(19(18)27)8-10-24(11-9-20)17(26)12-25-14-21-13-22-25/h4-7,13-14,18-19,27H,3,8-12H2,1-2H3/t18-,19+/m1/s1
• InChIKey: KNVZTWJCXCJUHR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-[ethyl(methyl)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-[ethyl(methyl)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-[ethyl(methyl)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: 13.914261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8707707
• LogD (pH = 7.4): -1.3175477
• Log P: 0.36965814
• 摩尔折射率: 115.5338 cm^3
• 极化性: 39.84281 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.54
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4