N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[1-(pyridin-3-yl)propan-2-yl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 734111
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C12(C(C1)C(=O)N(CCOc1ccc(cc1)C)C)CCN(C(Cc1cnccc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CC21CCN(CC2)C(Cc1cccnc1)C)C
• InChI: InChI=1S/C26H35N3O2/c1-20-6-8-23(9-7-20)31-16-15-28(3)25(30)24-18-26(24)10-13-29(14-11-26)21(2)17-22-5-4-12-27-19-22/h4-9,12,19,21,24H,10-11,13-18H2,1-3H3
• InChIKey: GWORXNYQGUOQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[1-(pyridin-3-yl)propan-2-yl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[1-(pyridin-3-yl)propan-2-yl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-[1-methyl-2-(3-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17384668
• LogD (pH = 7.4): 1.7745855
• Log P: 3.3965378
• 摩尔折射率: 124.43 cm^3
• 极化性: 48.45584 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8