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

• ChemBase编号: 833038
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1oc(cc1)CO)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(o1)CO)cccc2
• InChI: InChI=1S/C25H34N2O5/c1-3-22(29)26-23-20-6-4-5-7-21(20)25(24(23)31-15-14-30-2)10-12-27(13-11-25)16-18-8-9-19(17-28)32-18/h4-9,23-24,28H,3,10-17H2,1-2H3,(H,26,29)/t23-,24+/m1/s1
• InChIKey: CNVWRQGZZNFFLI-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3370705
• LogD (pH = 7.4): 0.3969736
• Log P: 1.6073169
• 摩尔折射率: 122.4306 cm^3
• 极化性: 47.687595 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.66
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7