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

• ChemBase编号: 587155
• 分子式: C27H38N4O2S
• 平均质量: 482.68122
• 单一同位素质量: 482.27154748
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(n[nH]c1)C1CCCCC1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C27H38N4O2S/c1-33-26-25(29-23(32)18-34-2)21-10-6-7-11-22(21)27(26)12-14-31(15-13-27)17-20-16-28-30-24(20)19-8-4-3-5-9-19/h6-7,10-11,16,19,25-26H,3-5,8-9,12-15,17-18H2,1-2H3,(H,28,30)(H,29,32)/t25-,26+/m1/s1
• InChIKey: IQAYDTSXYNIRBH-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-cyclohexyl-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'-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(3-cyclohexyl-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

• LogD (pH = 5.5): 1.223584
• LogD (pH = 7.4): 2.997451
• Log P: 3.9034896
• 摩尔折射率: 139.6372 cm^3
• 极化性: 54.092224 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.896276
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 3.9
• LOG S: -4.62
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2