N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 700788
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)NCc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-3-23-12-11-20(10-9-18(23)25)16-24(14-13-22(20)2)19(26)21-15-17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3,(H,21,26)
• InChIKey: VXQSYRGBBCMFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-benzyl-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.351345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.449796
• LogD (pH = 7.4): 0.26136875
• Log P: 0.75163233
• 摩尔折射率: 102.8548 cm^3
• 极化性: 39.729534 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.55
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3