N-[(2R,3R)-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 323731
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(c(c1)O)OC)cccc2
• InChI: InChI=1S/C27H30N2O5/c1-32-22-10-9-18(16-21(22)30)17-29-13-11-27(12-14-29)20-7-4-3-6-19(20)24(25(27)33-2)28-26(31)23-8-5-15-34-23/h3-10,15-16,24-25,30H,11-14,17H2,1-2H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: VYQGAIDGSQKLBT-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(3-hydroxy-4-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.870904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40230182
• LogD (pH = 7.4): 2.1652374
• Log P: 3.038515
• 摩尔折射率: 129.1814 cm^3
• 极化性: 49.674812 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.74
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 4