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

• ChemBase编号: 366200
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(N1CCC2([C@H]([C@@H](c3c2cccc3)N2CCSCC2)O)CC1)C
• Canonical SMILES: O[C@H]1[C@H](N2CCSCC2)c2c(C31CCN(CC3)S(=O)(=O)C)cccc2
• InChI: InChI=1S/C18H26N2O3S2/c1-25(22,23)20-8-6-18(7-9-20)15-5-3-2-4-14(15)16(17(18)21)19-10-12-24-13-11-19/h2-5,16-17,21H,6-13H2,1H3/t16-,17+/m1/s1
• InChIKey: SQLUFAULQIUGTE-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.431923
• LogD (pH = 7.4): -0.6827481
• Log P: 0.4531325
• 摩尔折射率: 102.1699 cm^3
• 极化性: 40.761288 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.89
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 1