N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 370774
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(CC(C)(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)CC(C)(C)C)cccc2
• InChI: InChI=1S/C27H36N2O3/c1-26(2,3)19-29-16-14-27(15-17-29)22-13-9-8-12-21(22)24(25(27)31-4)28-23(30)18-32-20-10-6-5-7-11-20/h5-13,24-25H,14-19H2,1-4H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: HGKWRSIIEOXADM-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.951024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7461708
• LogD (pH = 7.4): 1.9470477
• Log P: 4.155593
• 摩尔折射率: 127.1677 cm^3
• 极化性: 50.195236 Å^3
• 极化表面积: 50.8 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: 4.52
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6