4-[(5-ethylpyridin-2-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 487074
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(N(CCN(C1)Cc1ncc(cc1)CC)C)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-18-6-7-19(23-15-18)16-25-13-12-24(2)22(17-25)8-10-26(11-9-22)21(27)20-5-4-14-28-20/h4-7,14-15H,3,8-13,16-17H2,1-2H3
• InChIKey: BRAGPKNQVKPQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethylpyridin-2-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[(5-ethylpyridin-2-yl)methyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(5-ethylpyridin-2-yl)methyl]-9-(2-furoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0228449
• LogD (pH = 7.4): 0.77613455
• Log P: 1.675442
• 摩尔折射率: 110.2872 cm^3
• 极化性: 42.341564 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.94
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4