4-[(2-butyl-1H-imidazol-4-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 613630
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1c(c[nH]c1CCCC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H35N5O/c1-4-6-7-18-21-14-17(22-18)15-24-13-12-23(3)20(16-24)9-8-19(26)25(5-2)11-10-20/h14H,4-13,15-16H2,1-3H3,(H,21,22)
• InChIKey: LVCIVUOARZEJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-butyl-1H-imidazol-4-yl)methyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.286632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.511798
• LogD (pH = 7.4): -0.019403394
• Log P: 1.3103472
• 摩尔折射率: 105.7124 cm^3
• 极化性: 41.172478 Å^3
• 极化表面积: 55.47 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: 0.82
• LOG S: -2.54
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6