N-[(2R,3R)-2-methoxy-1'-(thian-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 320787
• 分子式: C25H32N2O2S2
• 平均质量: 456.66378
• 单一同位素质量: 456.19052027
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(CC2)C1CCSCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)C1CCSCC1)cccc2
• InChI: InChI=1S/C25H32N2O2S2/c1-29-24-23(26-22(28)17-19-5-4-14-31-19)20-6-2-3-7-21(20)25(24)10-12-27(13-11-25)18-8-15-30-16-9-18/h2-7,14,18,23-24H,8-13,15-17H2,1H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: PDTHGPIUZMVCAV-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(thian-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(thian-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(tetrahydro-2H-thiopyran-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.282279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17288482
• LogD (pH = 7.4): 1.2051885
• Log P: 3.6162667
• 摩尔折射率: 129.1282 cm^3
• 极化性: 50.48966 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4