N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,5-dimethylbenzamide

• ChemBase编号: 666669
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: [C@H]1(NC(=O)c2c(ccc(c2)C)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc(C)ccc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-15-8-9-16(2)18(14-15)22(26)25-20-17-6-4-5-7-19(17)23(21(20)27-3)10-12-24-13-11-23/h4-9,14,20-21,24H,10-13H2,1-3H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: RMMOZBUIKFZIRX-RTWAWAEBSA-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]-2,5-dimethylbenzamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,5-dimethylbenzamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.321751
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29519635
• LogD (pH = 7.4): 0.9952431
• Log P: 3.5143547
• 摩尔折射率: 108.5215 cm^3
• 极化性: 41.778755 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.79
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3