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

• ChemBase编号: 315243
• 分子式: C26H31ClN2O4
• 平均质量: 470.98834
• 单一同位素质量: 470.19723516
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)COc1ccc(Cl)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)COc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C26H31ClN2O4/c1-17(2)25(31)28-23-20-6-4-5-7-21(20)26(24(23)32-3)12-14-29(15-13-26)22(30)16-33-19-10-8-18(27)9-11-19/h4-11,17,23-24H,12-16H2,1-3H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: CCPQNCRAHMWWAZ-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.60775
• LogD (pH = 7.4): 3.6077495
• Log P: 3.6077502
• 摩尔折射率: 127.3028 cm^3
• 极化性: 49.896336 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: 3.56
• LOG S: -5.16
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4