3-[2-(dimethylamino)ethyl]-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 498012
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)cc(oc1C)C(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C20H31N3O4/c1-14(2)17-12-16(15(3)26-17)18(24)22-8-6-20(7-9-22)13-23(19(25)27-20)11-10-21(4)5/h12,14H,6-11,13H2,1-5H3
• InChIKey: DSJZAQYQQVHCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(5-isopropyl-2-methylfuran-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(5-isopropyl-2-methyl-3-furoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5098784
• LogD (pH = 7.4): 0.24595377
• Log P: 1.3419815
• 摩尔折射率: 104.0238 cm^3
• 极化性: 39.51084 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.03
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5