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

• ChemBase编号: 315361
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1cc(OC)cc(c1)OC)cccc2
• InChI: InChI=1S/C29H40N2O5/c1-20(2)28(32)30-26-24-8-6-7-9-25(24)29(27(26)36-15-14-33-3)10-12-31(13-11-29)19-21-16-22(34-4)18-23(17-21)35-5/h6-9,16-18,20,26-27H,10-15,19H2,1-5H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: NSCBGHGNHUZLLX-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.274805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8976748
• LogD (pH = 7.4): 2.6690118
• Log P: 3.6220627
• 摩尔折射率: 140.8472 cm^3
• 极化性: 55.2325 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.77
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6