(2R,3R)-1'-(3-methylbut-2-en-1-yl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 396694
• 分子式: C22H32N2OS
• 平均质量: 372.56728
• 单一同位素质量: 372.22353465
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCSCC1)O)CCN(CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCSCC1)C
• InChI: InChI=1S/C22H32N2OS/c1-17(2)7-10-23-11-8-22(9-12-23)19-6-4-3-5-18(19)20(21(22)25)24-13-15-26-16-14-24/h3-7,20-21,25H,8-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: PONCXYBBYQSZQV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(3-methylbut-2-en-1-yl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(3-methylbut-2-en-1-yl)-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(3-methyl-2-buten-1-yl)-3-(4-thiomorpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.538218
• LogD (pH = 7.4): 0.8797071
• Log P: 3.0924454
• 摩尔折射率: 113.4159 cm^3
• 极化性: 44.04502 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.95
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3