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

• ChemBase编号: 470790
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C19H27N3O4/c1-20-14-19(11-17(20)23)2-4-22(5-3-19)18(24)15-10-16(26-13-15)12-21-6-8-25-9-7-21/h10,13H,2-9,11-12,14H2,1H3
• InChIKey: QFYXDNLJWUGKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8356619
• LogD (pH = 7.4): -0.51182437
• Log P: -0.50564414
• 摩尔折射率: 97.499 cm^3
• 极化性: 37.10466 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: -0.83
• LOG S: -2.44
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3