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

• ChemBase编号: 346372
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(c(c1)C)C)cccc2
• InChI: InChI=1S/C28H32N2O3/c1-19-10-11-21(17-20(19)2)18-30-14-12-28(13-15-30)23-8-5-4-7-22(23)25(26(28)32-3)29-27(31)24-9-6-16-33-24/h4-11,16-17,25-26H,12-15,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: HMAVMRXQOUKCCW-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.321094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8499877
• LogD (pH = 7.4): 3.6092117
• Log P: 4.682122
• 摩尔折射率: 130.8197 cm^3
• 极化性: 50.07795 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.07
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4