8-[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 856647
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: C1(=NC2(C(=O)N1)CCN(C1CCN(C(=O)CC1)CC1CC1)CC2)N(CC)CC
• Canonical SMILES: CCN(C1=NC2(C(=O)N1)CCN(CC2)C1CCC(=O)N(CC1)CC1CC1)CC
• InChI: InChI=1S/C21H35N5O2/c1-3-24(4-2)20-22-19(28)21(23-20)10-13-25(14-11-21)17-7-8-18(27)26(12-9-17)15-16-5-6-16/h16-17H,3-15H2,1-2H3,(H,22,23,28)
• InChIKey: GCABWYMCTFUWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-[1-(cyclopropylmethyl)-7-oxoazepan-4-yl]-2-(diethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.014677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2020879
• LogD (pH = 7.4): -1.588365
• Log P: 0.50060827
• 摩尔折射率: 109.9459 cm^3
• 极化性: 42.311245 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -3.08
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6