1,4-dimethyl-N-[4-(pentyloxy)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 843581
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)Nc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)N1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C22H36N4O2/c1-4-5-6-17-28-20-9-7-19(8-10-20)23-21(27)26-13-11-22(12-14-26)18-24(2)15-16-25(22)3/h7-10H,4-6,11-18H2,1-3H3,(H,23,27)
• InChIKey: UTAXIKQBMGYKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-N-[4-(pentyloxy)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 1,4-dimethyl-N-[4-(pentyloxy)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: 1,4-dimethyl-N-[4-(pentyloxy)phenyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.035521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45625082
• LogD (pH = 7.4): 1.1533431
• Log P: 2.7332537
• 摩尔折射率: 115.7197 cm^3
• 极化性: 44.397163 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.51
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6