N-[(2R,3R)-2-methoxy-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 659516
• 分子式: C27H31N3O2S2
• 平均质量: 493.68394
• 单一同位素质量: 493.18576925
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H31N3O2S2/c1-32-26-25(29-23(31)18-33-2)20-10-6-7-11-21(20)27(26)12-14-30(15-13-27)16-24-28-22(17-34-24)19-8-4-3-5-9-19/h3-11,17,25-26H,12-16,18H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: ABFBAOHIBWGTGW-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.903903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5453631
• LogD (pH = 7.4): 3.3180676
• Log P: 4.119468
• 摩尔折射率: 139.4557 cm^3
• 极化性: 55.779263 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.84
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5