N-[(2R,3R)-2-methoxy-1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 418424
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cn(nc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cnn(c1)C)cccc2
• InChI: InChI=1S/C25H30N4O2S/c1-28-16-18(15-26-28)17-29-11-9-25(10-12-29)21-8-4-3-7-20(21)23(24(25)31-2)27-22(30)14-19-6-5-13-32-19/h3-8,13,15-16,23-24H,9-12,14,17H2,1-2H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: BGJQVAYYJMUTAF-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.9946785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1444842
• LogD (pH = 7.4): 1.9118618
• Log P: 2.9159398
• 摩尔折射率: 138.1911 cm^3
• 极化性: 48.952915 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5