N-[(2R,3R)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 339635
• 分子式: C23H32N4O2S2
• 平均质量: 460.65578
• 单一同位素质量: 460.19666828
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1sc(nc1)N(C)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C23H32N4O2S2/c1-26(2)22-24-13-16(31-22)14-27-11-9-23(10-12-27)18-8-6-5-7-17(18)20(21(23)29-3)25-19(28)15-30-4/h5-8,13,20-21H,9-12,14-15H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
• InChIKey: MOSMRMREMZRQGQ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-((2R*,3R*)-1'-{[2-(dimethylamino)-1,3-thiazol-5-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: 12.833727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.013538721
• LogD (pH = 7.4): 1.7183859
• Log P: 2.9379592
• 摩尔折射率: 129.0505 cm^3
• 极化性: 49.641518 Å^3
• 极化表面积: 57.7 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: 2.56
• LOG S: -4.79
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4