N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 520232
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1c(C)cccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-16-7-3-4-8-17(16)15-20(26)25-21-18-9-5-6-10-19(18)23(22(21)27-2)11-13-24-14-12-23/h3-10,21-22,24H,11-15H2,1-2H3,(H,25,26)/t21-,22+/m1/s1
• InChIKey: BGKPSKBYNMMJIA-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2380587
• LogD (pH = 7.4): 0.46199903
• Log P: 2.9810987
• 摩尔折射率: 107.5317 cm^3
• 极化性: 42.07723 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.86
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4