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

• ChemBase编号: 705490
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: [C@H]1(NC(=O)c2cc(c(c(c2)C)OC)C)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H28N2O3/c1-14-12-16(13-15(2)20(14)28-3)22(27)25-19-17-6-4-5-7-18(17)23(21(19)26)8-10-24-11-9-23/h4-7,12-13,19,21,24,26H,8-11H2,1-3H3,(H,25,27)/t19-,21+/m1/s1
• InChIKey: GEQRJHJTBGMHMM-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methoxy-3,5-dimethylbenzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methoxy-3,5-dimethylbenzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-methoxy-3,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 13.879492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48398557
• LogD (pH = 7.4): 0.45040765
• Log P: 2.7135568
• 摩尔折射率: 110.2335 cm^3
• 极化性: 42.37335 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 3
• Log P: 3.05
• LOG S: -4.58
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3