3-ethyl-8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 727376
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H27N3O5/c1-2-21-14-19(27-18(21)24)3-5-22(6-4-19)17(23)15-11-16(26-13-15)12-20-7-9-25-10-8-20/h11,13H,2-10,12,14H2,1H3
• InChIKey: JFIPLOPGXRKDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[5-(morpholin-4-ylmethyl)-3-furoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29358795
• LogD (pH = 7.4): 0.030244423
• Log P: 0.036424525
• 摩尔折射率: 98.953 cm^3
• 极化性: 37.835392 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.24
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 4