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

• ChemBase编号: 506539
• 分子式: C25H32N2O2S
• 平均质量: 424.59878
• 单一同位素质量: 424.21844927
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O2S/c1-18-8-4-5-9-19(18)16-27-14-12-25(13-15-27)21-11-7-6-10-20(21)23(24(25)29-2)26-22(28)17-30-3/h4-11,23-24H,12-17H2,1-3H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: PPIXBRUIPBQYGE-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(2-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(2-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2-methylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.1279955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9994128
• LogD (pH = 7.4): 2.7520704
• Log P: 3.8678546
• 摩尔折射率: 125.1973 cm^3
• 极化性: 48.823456 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4