2-ethyl-8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 479632
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2coc(c2)CN2CCOCC2)CCC1=O
• InChI: InChI=1S/C21H31N3O4/c1-2-23-15-21(6-4-19(23)25)5-3-7-24(16-21)20(26)17-12-18(28-14-17)13-22-8-10-27-11-9-22/h12,14H,2-11,13,15-16H2,1H3
• InChIKey: OZSAQPSWTAQSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[5-(morpholin-4-ylmethyl)-3-furoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1216411
• LogD (pH = 7.4): 0.44546023
• Log P: 0.45163995
• 摩尔折射率: 106.6946 cm^3
• 极化性: 40.7712 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.39
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 4