N-[(2R,3R)-2-methoxy-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 526338
• 分子式: C27H38N2O2S
• 平均质量: 454.66782
• 单一同位素质量: 454.26539947
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C27H38N2O2S/c1-19(2)21-11-9-20(10-12-21)17-29-15-13-27(14-16-29)23-8-6-5-7-22(23)25(26(27)31-3)28-24(30)18-32-4/h5-9,21,25-26H,1,10-18H2,2-4H3,(H,28,30)/t21-,25-,26+/m1/s1
• InChIKey: HPQPERAJAZTOCU-QGDZQMKYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-((2R,3R)-1'-{[(4S)-4-isopropenyl-1-cyclohexen-1-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: 13.186607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7864011
• LogD (pH = 7.4): 2.2569687
• Log P: 4.087579
• 摩尔折射率: 135.5372 cm^3
• 极化性: 52.834274 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5