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

• ChemBase编号: 348778
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12(N(CCN(C1)Cc1ccc(C#C)cc1)C)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C23H27N3O2/c1-3-19-6-8-20(9-7-19)17-25-15-14-24(2)23(18-25)10-12-26(13-11-23)22(27)21-5-4-16-28-21/h1,4-9,16H,10-15,17-18H2,2H3
• InChIKey: QWRARDZEGGXBQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0692604
• LogD (pH = 7.4): 0.61657023
• Log P: 2.0044878
• 摩尔折射率: 108.4964 cm^3
• 极化性: 42.210323 Å^3
• 极化表面积: 39.93 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: 2.14
• LOG S: -3.78
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4