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

• ChemBase编号: 349767
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: C(=O)(N1CCC2(N(CCN(C2)Cc2c(F)cccc2)C)CC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCC2(CC1)CN(CCN2C)Cc1ccccc1F)CC
• InChI: InChI=1S/C21H33FN4O/c1-4-25(5-2)20(27)26-12-10-21(11-13-26)17-24(15-14-23(21)3)16-18-8-6-7-9-19(18)22/h6-9H,4-5,10-17H2,1-3H3
• InChIKey: VNTAXHNPCIBJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9181666
• LogD (pH = 7.4): 0.8427896
• Log P: 1.9093558
• 摩尔折射率: 108.4464 cm^3
• 极化性: 41.539623 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4