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

• ChemBase编号: 319059
• 分子式: C28H38N2O5
• 平均质量: 482.61172
• 单一同位素质量: 482.27807233
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(OC)ccc1OC)cccc2
• InChI: InChI=1S/C28H38N2O5/c1-5-25(31)29-26-22-8-6-7-9-23(22)28(27(26)35-17-16-32-2)12-14-30(15-13-28)19-20-18-21(33-3)10-11-24(20)34-4/h6-11,18,26-27H,5,12-17,19H2,1-4H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: VSFPVKBKEMEDBN-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.180845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19801953
• LogD (pH = 7.4): 1.9480621
• Log P: 3.0790763
• 摩尔折射率: 136.2727 cm^3
• 极化性: 53.39053 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: 3.47
• LOG S: -4.01
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6