N-[(2R,3R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 351817
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1cc(OC)ccc1OC)cccc2
• InChI: InChI=1S/C27H36N2O4/c1-18(2)26(30)28-24-21-8-6-7-9-22(21)27(25(24)33-5)12-14-29(15-13-27)17-19-16-20(31-3)10-11-23(19)32-4/h6-11,16,18,24-25H,12-15,17H2,1-5H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: ZTPVLQMFUQFGHX-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2,5-dimethoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-(2,5-dimethoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.13862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7879809
• LogD (pH = 7.4): 2.5380232
• Log P: 3.669038
• 摩尔折射率: 129.8037 cm^3
• 极化性: 50.85678 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.55
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3