8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 827967
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(C(=O)N2CCC3(OC(=O)NC3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H25N3O5/c22-16(14-10-15(25-12-14)11-20-6-8-24-9-7-20)21-4-1-2-18(3-5-21)13-19-17(23)26-18/h10,12H,1-9,11,13H2,(H,19,23)
• InChIKey: FASBGQHIEVEYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[5-(4-morpholinylmethyl)-3-furoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.284464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35671252
• LogD (pH = 7.4): -0.032882035
• Log P: -0.026696824
• 摩尔折射率: 93.9523 cm^3
• 极化性: 36.007313 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.81
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 3