propan-2-yl 1-methyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 401959
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: C(=O)(N1CCC2(N(CCN(Cc3n(ccn3)CCC)C2)C)CC1)OC(C)C
• Canonical SMILES: CCCn1ccnc1CN1CCN(C2(C1)CCN(CC2)C(=O)OC(C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-5-9-24-12-8-21-18(24)15-23-14-13-22(4)20(16-23)6-10-25(11-7-20)19(26)27-17(2)3/h8,12,17H,5-7,9-11,13-16H2,1-4H3
• InChIKey: MVAYRHRFPJBAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 1-methyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: isopropyl 1-methyl-4-[(1-propylimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: isopropyl 1-methyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6060389
• LogD (pH = 7.4): 0.53454876
• Log P: 1.3896083
• 摩尔折射率: 107.5048 cm^3
• 极化性: 41.865074 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.58
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 6