N-[(2R,3R)-1'-{[4-(difluoromethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide

• ChemBase编号: 338477
• 分子式: C27H28F2N2O3S
• 平均质量: 498.5846264
• 单一同位素质量: 498.17887021
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)Cc1ccc(cc1)OC(F)F)cccc2
• InChI: InChI=1S/C27H28F2N2O3S/c1-33-24-23(30-25(32)22-7-4-16-35-22)20-5-2-3-6-21(20)27(24)12-14-31(15-13-27)17-18-8-10-19(11-9-18)34-26(28)29/h2-11,16,23-24,26H,12-15,17H2,1H3,(H,30,32)/t23-,24+/m1/s1
• InChIKey: COLGWIUVRLOOKC-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[4-(difluoromethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-{[4-(difluoromethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[4-(difluoromethoxy)benzyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.8946495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4566839
• LogD (pH = 7.4): 4.217762
• Log P: 5.2770014
• 摩尔折射率: 131.7084 cm^3
• 极化性: 50.29582 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5