N-[(2R,3R)-2-methoxy-1'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 526215
• 分子式: C26H32N2O5S
• 平均质量: 484.60768
• 单一同位素质量: 484.20319313
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C26H32N2O5S/c1-30-20-12-17(13-21-24(20)33-16-32-21)14-28-10-8-26(9-11-28)19-7-5-4-6-18(19)23(25(26)31-2)27-22(29)15-34-3/h4-7,12-13,23,25H,8-11,14-16H2,1-3H3,(H,27,29)/t23-,25+/m1/s1
• InChIKey: RJRZTSRUBDNDKS-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.9640465
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13704838
• LogD (pH = 7.4): 1.9104341
• Log P: 2.8199954
• 摩尔折射率: 132.3862 cm^3
• 极化性: 52.03382 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.83
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4