N,N-diethyl-1-methyl-4-[(6-methylpyridin-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 511354
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: C(=O)(N1CCC2(N(CCN(C2)Cc2nc(ccc2)C)C)CC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)CN(CCN2C)Cc1cccc(n1)C)CC
• InChI: InChI=1S/C21H35N5O/c1-5-25(6-2)20(27)26-12-10-21(11-13-26)17-24(15-14-23(21)4)16-19-9-7-8-18(3)22-19/h7-9H,5-6,10-17H2,1-4H3
• InChIKey: PLRFMVABAOXVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-methyl-4-[(6-methylpyridin-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N,N-diethyl-1-methyl-4-[(6-methylpyridin-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N,N-diethyl-1-methyl-4-[(6-methylpyridin-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0299573
• LogD (pH = 7.4): -0.21500474
• Log P: 0.7618235
• 摩尔折射率: 110.1424 cm^3
• 极化性: 42.757088 Å^3
• 极化表面积: 42.92 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: 1.77
• LOG S: -2.13
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 4