1-[(2R,3R)-2-hydroxy-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-2-one

• ChemBase编号: 828560
• 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)N1CCSCC1)O)CCN(CC2)CC(=O)C
• Canonical SMILES: CC(=O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCSCC1
• InChI: InChI=1S/C20H28N2O2S/c1-15(23)14-21-8-6-20(7-9-21)17-5-3-2-4-16(17)18(19(20)24)22-10-12-25-13-11-22/h2-5,18-19,24H,6-14H2,1H3/t18-,19+/m1/s1
• InChIKey: HVMPNRXZSGBFNO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-2-hydroxy-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-2-one
• IUPAC传统名: 1-[(2R,3R)-2-hydroxy-3-(thiomorpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-2-one
• 别名: 1-[(2R*,3R*)-2-hydroxy-3-(4-thiomorpholinyl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]acetone

理论计算性质

JChem

• Acid pKa: 13.904505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6833777
• LogD (pH = 7.4): 0.6002586
• Log P: 1.5388082
• 摩尔折射率: 103.9334 cm^3
• 极化性: 40.646973 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3