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

• ChemBase编号: 423662
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cn(nc1C)CC
• InChI: InChI=1S/C24H34N4O2S/c1-5-28-15-18(17(2)26-28)14-27-12-10-24(11-13-27)20-9-7-6-8-19(20)22(23(24)30-3)25-21(29)16-31-4/h6-9,15,22-23H,5,10-14,16H2,1-4H3,(H,25,29)/t22-,23+/m1/s1
• InChIKey: RQJFPFXZYBZENK-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1-ethyl-3-methyl-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-methylpyrazol-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-methyl-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: 12.900625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4548319
• LogD (pH = 7.4): 1.3169293
• Log P: 2.2704713
• 摩尔折射率: 138.3996 cm^3
• 极化性: 49.215015 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: 2.32
• LOG S: -4.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4