N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 423865
• 分子式: C23H34N2O2S
• 平均质量: 402.59326
• 单一同位素质量: 402.23409934
• SMILES: C12(C(C1)C(=O)N(CCOc1ccc(cc1)C)C)CCN(CC2)C1CCSCC1
• Canonical SMILES: CN(C(=O)C1CC21CCN(CC2)C1CCSCC1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C23H34N2O2S/c1-18-3-5-20(6-4-18)27-14-13-24(2)22(26)21-17-23(21)9-11-25(12-10-23)19-7-15-28-16-8-19/h3-6,19,21H,7-17H2,1-2H3
• InChIKey: ZGXDDSMWHVNZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-(thian-4-yl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-(tetrahydro-2H-thiopyran-4-yl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3912078
• LogD (pH = 7.4): 0.725521
• Log P: 3.037161
• 摩尔折射率: 117.2536 cm^3
• 极化性: 45.847363 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.84
• LOG S: -2.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6