N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 502133
• 分子式: C25H36N4O2S
• 平均质量: 456.64394
• 单一同位素质量: 456.25589741
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)CSC)cccc3)CC1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C25H36N4O2S/c1-6-29-18(3)20(17(2)27-29)15-28-13-11-25(12-14-28)21-10-8-7-9-19(21)23(24(25)31-4)26-22(30)16-32-5/h7-10,23-24H,6,11-16H2,1-5H3,(H,26,30)/t23-,24+/m1/s1
• InChIKey: TXKHNKLMTBIELS-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.837915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24565122
• LogD (pH = 7.4): 1.5276564
• Log P: 2.4700327
• 摩尔折射率: 143.5493 cm^3
• 极化性: 50.977932 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.09
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4