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

• ChemBase编号: 335299
• 分子式: C30H36N2O2
• 平均质量: 456.61904
• 单一同位素质量: 456.2776784
• SMILES: C12([C@H]([C@H](NC(=O)c3ccccc3)c3c1cccc3)O)CCN(C1C3CC4CC1CC(C3)C4)CC2
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccccc2)c2c(C31CCN(CC3)C1C3CC4CC1CC(C3)C4)cccc2
• InChI: InChI=1S/C30H36N2O2/c33-28-26(31-29(34)21-6-2-1-3-7-21)24-8-4-5-9-25(24)30(28)10-12-32(13-11-30)27-22-15-19-14-20(17-22)18-23(27)16-19/h1-9,19-20,22-23,26-28,33H,10-18H2,(H,31,34)/t19?,20?,22?,23?,26-,27?,28+/m1/s1
• InChIKey: FNNLIODZGHXVLZ-YHJKWVBBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91326356
• LogD (pH = 7.4): 1.3953359
• Log P: 4.403236
• 摩尔折射率: 134.4328 cm^3
• 极化性: 52.57047 Å^3
• 极化表面积: 52.57 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: 4.52
• LOG S: -5.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3