2-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 840322
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)NCCC3)CC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C20H29N3O3/c1-2-16-15(13-22-9-3-4-10-22)12-17(26-16)18(24)23-11-7-20(14-23)6-5-8-21-19(20)25/h12H,2-11,13-14H2,1H3,(H,21,25)
• InChIKey: WHQMEIFGZFAEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.6882715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4516902
• LogD (pH = 7.4): 0.32129407
• Log P: 1.1289958
• 摩尔折射率: 100.7943 cm^3
• 极化性: 38.146404 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 0.38
• LOG S: -2.15
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4