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

• ChemBase编号: 326804
• 分子式: C30H42N2O4
• 平均质量: 494.66548
• 单一同位素质量: 494.31445783
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1cc(C)c(cc1C)OC)cccc2
• InChI: InChI=1S/C30H42N2O4/c1-20(2)29(33)31-27-24-9-7-8-10-25(24)30(28(27)36-16-15-34-5)11-13-32(14-12-30)19-23-17-22(4)26(35-6)18-21(23)3/h7-10,17-18,20,27-28H,11-16,19H2,1-6H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: HVTBNYYFPSIENB-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0086336
• LogD (pH = 7.4): 3.7728438
• Log P: 4.8065767
• 摩尔折射率: 144.4664 cm^3
• 极化性: 56.247883 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.75
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6