1-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 825023
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C20H28N2O2S/c1-25-14-17(23)21-12-8-20(9-13-21)16-7-3-2-6-15(16)18(19(20)24)22-10-4-5-11-22/h2-3,6-7,18-19,24H,4-5,8-14H2,1H3/t18-,19+/m1/s1
• InChIKey: YLHACCTUVUDHFQ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7833139
• LogD (pH = 7.4): -0.5458355
• Log P: 1.616307
• 摩尔折射率: 103.23 cm^3
• 极化性: 40.3336 Å^3
• 极化表面积: 43.78 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: 1.47
• LOG S: -3.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3