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

• ChemBase编号: 328144
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1ccc(c(c1C)C)OC)cccc2
• InChI: InChI=1S/C28H38N2O3/c1-18(2)27(31)29-25-22-9-7-8-10-23(22)28(26(25)33-6)13-15-30(16-14-28)17-21-11-12-24(32-5)20(4)19(21)3/h7-12,18,25-26H,13-17H2,1-6H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: VTYJROYPKZPMQW-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.347945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.055349
• LogD (pH = 7.4): 3.8195257
• Log P: 4.8535523
• 摩尔折射率: 133.4229 cm^3
• 极化性: 51.879322 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.34
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3