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

• ChemBase编号: 349236
• 分子式: C26H32N2O3S
• 平均质量: 452.60888
• 单一同位素质量: 452.21336389
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(C(=O)C)ccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C26H32N2O3S/c1-18(29)20-8-6-7-19(15-20)16-28-13-11-26(12-14-28)22-10-5-4-9-21(22)24(25(26)31-2)27-23(30)17-32-3/h4-10,15,24-25H,11-14,16-17H2,1-3H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: SBUQPZNVZBVUTB-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32812774
• LogD (pH = 7.4): 2.1012378
• Log P: 2.9120805
• 摩尔折射率: 130.5589 cm^3
• 极化性: 50.780476 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.9
• LOG S: -4.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5