4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 775119
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2oc(c(c2)CN2CCCC2)CC)C(C(=O)N(CC1)C)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C18H27N3O3/c1-4-15-14(12-20-7-5-6-8-20)11-16(24-15)18(23)21-10-9-19(3)17(22)13(21)2/h11,13H,4-10,12H2,1-3H3
• InChIKey: UCWPVJTTZIGSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.661304
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.663114
• LogD (pH = 7.4): 0.109823115
• Log P: 0.91639495
• 摩尔折射率: 93.3032 cm^3
• 极化性: 35.195145 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4