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

• ChemBase编号: 377882
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)CCC
• Canonical SMILES: CCCN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)CSC
• InChI: InChI=1S/C20H30N2O2S/c1-4-11-22-12-9-20(10-13-22)16-8-6-5-7-15(16)18(19(20)24-2)21-17(23)14-25-3/h5-8,18-19H,4,9-14H2,1-3H3,(H,21,23)/t18-,19+/m1/s1
• InChIKey: YNQQLXJRVWJODO-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8591479
• LogD (pH = 7.4): 0.4732925
• Log P: 2.5092905
• 摩尔折射率: 104.8161 cm^3
• 极化性: 41.137012 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: 2.73
• LOG S: -3.56
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2