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

• ChemBase编号: 501300
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(CC(C)(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)CC(C)(C)C)cccc2
• InChI: InChI=1S/C24H32N2O2S/c1-23(2,3)16-26-12-10-24(11-13-26)19-8-6-5-7-18(19)20(21(24)28-4)25-22(27)17-9-14-29-15-17/h5-9,14-15,20-21H,10-13,16H2,1-4H3,(H,25,27)/t20-,21+/m1/s1
• InChIKey: DPQGFLFWKRUREV-RTWAWAEBSA-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]thiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86388355
• LogD (pH = 7.4): 2.064762
• Log P: 4.273306
• 摩尔折射率: 118.9819 cm^3
• 极化性: 46.109974 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4