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

• ChemBase编号: 339749
• 分子式: C26H33N3O3S
• 平均质量: 467.62352
• 单一同位素质量: 467.22426293
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H33N3O3S/c1-18(30)27-20-10-8-19(9-11-20)16-29-14-12-26(13-15-29)22-7-5-4-6-21(22)24(25(26)32-2)28-23(31)17-33-3/h4-11,24-25H,12-17H2,1-3H3,(H,27,30)(H,28,31)/t24-,25+/m1/s1
• InChIKey: IZTMZRRHXAOMBJ-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.112347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2405449
• LogD (pH = 7.4): 1.5185952
• Log P: 2.5921435
• 摩尔折射率: 135.0191 cm^3
• 极化性: 51.922855 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5