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

• ChemBase编号: 842424
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: C12(N(CCN(C1)CCn1cncc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCn1ccnc1)CCN2C
• InChI: InChI=1S/C16H27N5O/c1-18-7-5-16(4-3-15(18)22)13-20(10-9-19(16)2)11-12-21-8-6-17-14-21/h6,8,14H,3-5,7,9-13H2,1-2H3
• InChIKey: QDWXWDHMQYMIAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.212818
• LogD (pH = 7.4): -2.202856
• Log P: -0.5397467
• 摩尔折射率: 87.5895 cm^3
• 极化性: 33.80729 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3