8-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 551356
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)N2CCC3(OCCC3)CC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C20H30N2O3/c1-2-17-16(15-21-9-3-4-10-21)14-18(25-17)19(23)22-11-7-20(8-12-22)6-5-13-24-20/h14H,2-13,15H2,1H3
• InChIKey: KNRWOBZJUXTZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8892439
• LogD (pH = 7.4): 0.8837436
• Log P: 1.6915151
• 摩尔折射率: 98.9842 cm^3
• 极化性: 37.6156 Å^3
• 极化表面积: 45.92 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: 1.99
• LOG S: -3.43
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4