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

• ChemBase编号: 473303
• 分子式: C26H31N3O2S2
• 平均质量: 481.67324
• 单一同位素质量: 481.18576925
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(Cc1nc(cs1)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)Cc1scc(n1)C(C)C)cccc2
• InChI: InChI=1S/C26H31N3O2S2/c1-17(2)20-16-33-22(27-20)15-29-12-10-26(11-13-29)19-8-5-4-7-18(19)23(24(26)31-3)28-25(30)21-9-6-14-32-21/h4-9,14,16-17,23-24H,10-13,15H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: NEERRDSWCVDOMI-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3058302
• LogD (pH = 7.4): 4.043825
• Log P: 4.6147656
• 摩尔折射率: 133.5646 cm^3
• 极化性: 51.566406 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.17
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4