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

• ChemBase编号: 491807
• 分子式: C22H34N2O2S
• 平均质量: 390.58256
• 单一同位素质量: 390.23409934
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC(C)(C)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C22H34N2O2S/c1-21(2,3)15-24-12-10-22(11-13-24)17-9-7-6-8-16(17)19(20(22)26-4)23-18(25)14-27-5/h6-9,19-20H,10-15H2,1-5H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: NIZHGUAWMXATQA-UXHICEINSA-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-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-1'-(2,2-dimethylpropyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.432729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15716012
• LogD (pH = 7.4): 1.04371
• Log P: 3.252264
• 摩尔折射率: 113.6858 cm^3
• 极化性: 44.823696 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.05
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4