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

• ChemBase编号: 343438
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(CC(C)(C)C)CC2
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C27H36N2O3/c1-26(2,3)18-29-16-14-27(15-17-29)21-12-8-6-10-19(21)23(24(27)32-5)28-25(30)20-11-7-9-13-22(20)31-4/h6-13,23-24H,14-18H2,1-5H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: FSBQOLHEQRPKBH-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9257702
• LogD (pH = 7.4): 2.1266482
• Log P: 4.3351927
• 摩尔折射率: 128.3393 cm^3
• 极化性: 49.974895 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4