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

• ChemBase编号: 484199
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(O)cccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccccc1O
• InChI: InChI=1S/C24H30N2O3S/c1-29-23-22(25-21(28)16-30-2)18-8-4-5-9-19(18)24(23)11-13-26(14-12-24)15-17-7-3-6-10-20(17)27/h3-10,22-23,27H,11-16H2,1-2H3,(H,25,28)/t22-,23+/m1/s1
• InChIKey: UDJWXWCLDGKZBN-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.314306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.31379914
• LogD (pH = 7.4): 0.9846595
• Log P: 1.8300554
• 摩尔折射率: 122.137 cm^3
• 极化性: 47.649082 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4