4-[2-(benzyloxy)ethyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 494404
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C12(N(CCN(C2)CCOCc2ccccc2)C)CCN(C(=O)c2occc2)CC1
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)c1ccco1)CCOCc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-24-13-14-25(15-17-28-18-20-6-3-2-4-7-20)19-23(24)9-11-26(12-10-23)22(27)21-8-5-16-29-21/h2-8,16H,9-15,17-19H2,1H3
• InChIKey: CYABFFXTHSHTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)ethyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-[2-(benzyloxy)ethyl]-9-(furan-2-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[2-(benzyloxy)ethyl]-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): -1.2424327
• LogD (pH = 7.4): 0.45532778
• Log P: 1.8066769
• 摩尔折射率: 114.3676 cm^3
• 极化性: 44.008404 Å^3
• 极化表面积: 49.16 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.75
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 6