2-[methyl(pyridin-4-ylmethyl)amino]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 451007
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CCN(C2)C)Cc1ccncc1
• InChI: InChI=1S/C18H28N4O/c1-20-10-5-18(15-20)6-11-22(12-7-18)17(23)14-21(2)13-16-3-8-19-9-4-16/h3-4,8-9H,5-7,10-15H2,1-2H3
• InChIKey: VBMZCRPARWRBLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: N-methyl-2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.537931
• LogD (pH = 7.4): -1.9569894
• Log P: 0.20723782
• 摩尔折射率: 93.0796 cm^3
• 极化性: 36.171986 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4