1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 485013
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)Cc1nonc1C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)Cc1nonc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-16(22-27-21-13)12-17(25)24-10-8-20(9-11-24)15-7-5-4-6-14(15)18(19(20)26)23(2)3/h4-7,18-19,26H,8-12H2,1-3H3/t18-,19+/m1/s1
• InChIKey: BBUJZWCEGCOBRT-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9146595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5571258
• LogD (pH = 7.4): -0.88580513
• Log P: 0.5373405
• 摩尔折射率: 102.5208 cm^3
• 极化性: 38.96574 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.6
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3