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

• ChemBase编号: 382670
• 分子式: C28H35N3O2S
• 平均质量: 477.6614
• 单一同位素质量: 477.24499838
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1[nH]c3c(c1C)cc(cc3)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C28H35N3O2S/c1-18-9-10-23-21(15-18)19(2)24(29-23)16-31-13-11-28(12-14-31)22-8-6-5-7-20(22)26(27(28)33-3)30-25(32)17-34-4/h5-10,15,26-27,29H,11-14,16-17H2,1-4H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: DIDIMUDBJYZMCP-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8937756
• LogD (pH = 7.4): 3.6619263
• Log P: 4.400039
• 摩尔折射率: 141.2025 cm^3
• 极化性: 55.81003 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 4.4
• LOG S: -6.04
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4