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

• ChemBase编号: 327854
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)COc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C27H34N2O4/c1-18(2)26(31)28-24-21-7-5-6-8-22(21)27(25(24)32-4)13-15-29(16-14-27)23(30)17-33-20-11-9-19(3)10-12-20/h5-12,18,24-25H,13-17H2,1-4H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: RFUFNOBLHZVTEA-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.21067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5171268
• LogD (pH = 7.4): 3.517126
• Log P: 3.5171268
• 摩尔折射率: 127.5392 cm^3
• 极化性: 49.789364 Å^3
• 极化表面积: 67.87 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: 3.2
• LOG S: -4.97
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4