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

• ChemBase编号: 520421
• 分子式: C23H36N2O2S
• 平均质量: 404.60914
• 单一同位素质量: 404.2497494
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)CC(CC)CC
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CC(CC)CC
• InChI: InChI=1S/C23H36N2O2S/c1-5-17(6-2)15-25-13-11-23(12-14-25)19-10-8-7-9-18(19)21(22(23)27-3)24-20(26)16-28-4/h7-10,17,21-22H,5-6,11-16H2,1-4H3,(H,24,26)/t21-,22+/m1/s1
• InChIKey: CEWNRIUUUKQMJT-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2901859
• LogD (pH = 7.4): 1.0624477
• Log P: 3.7634006
• 摩尔折射率: 118.4897 cm^3
• 极化性: 46.66744 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.42
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4