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

• ChemBase编号: 316425
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: C12([C@H]([C@H](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C30H34N2O3/c1-35-26-16-8-6-14-24(26)29(34)31-27-23-13-5-7-15-25(23)30(28(27)33)17-20-32(21-18-30)19-9-12-22-10-3-2-4-11-22/h2-8,10-11,13-16,27-28,33H,9,12,17-21H2,1H3,(H,31,34)/t27-,28+/m1/s1
• InChIKey: JSSKWBUDIXXOQV-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.718991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1375102
• LogD (pH = 7.4): 2.4075313
• Log P: 4.527465
• 摩尔折射率: 139.4144 cm^3
• 极化性: 53.904533 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.55
• LOG S: -6.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6