N-[(2R,3R)-1'-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 545455
• 分子式: C26H31ClN2O4
• 平均质量: 470.98834
• 单一同位素质量: 470.19723516
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc3OCOc3cc1Cl)cccc2
• InChI: InChI=1S/C26H31ClN2O4/c1-3-23(30)28-24-18-7-5-6-8-19(18)26(25(24)31-4-2)9-11-29(12-10-26)15-17-13-21-22(14-20(17)27)33-16-32-21/h5-8,13-14,24-25H,3-4,9-12,15-16H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: KPUUVCLHLYAKCD-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-1'-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.944977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3813145
• LogD (pH = 7.4): 3.155433
• Log P: 4.0254803
• 摩尔折射率: 127.6231 cm^3
• 极化性: 50.160576 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.45
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3