N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-2-phenylpropanamide

• ChemBase编号: 399442
• 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)C(c2ccccc2)(C)C)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)C(c2ccccc2)(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-22(2,16-8-4-3-5-9-16)21(27)25-19-17-10-6-7-11-18(17)23(20(19)26)12-14-24-15-13-23/h3-11,19-20,24,26H,12-15H2,1-2H3,(H,25,27)/t19-,20+/m1/s1
• InChIKey: WPTOKBAQSKBNPQ-UXHICEINSA-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]-2-methyl-2-phenylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-2-phenylpropanamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methyl-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.223704
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.27398998
• LogD (pH = 7.4): 0.66041017
• Log P: 2.9235513
• 摩尔折射率: 106.8148 cm^3
• 极化性: 42.080902 Å^3
• 极化表面积: 61.36 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: 3
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3