8-[(4,5-dimethylfuran-2-yl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 687963
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(c(c1)C)C)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)Cc1oc(c(c1)C)C)C)C
• InChI: InChI=1S/C22H37N3O3/c1-17(2)14-23(5)9-6-10-25-16-22(28-21(25)26)7-11-24(12-8-22)15-20-13-18(3)19(4)27-20/h13,17H,6-12,14-16H2,1-5H3
• InChIKey: LGABZNJCBFFYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4,5-dimethylfuran-2-yl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4,5-dimethylfuran-2-yl)methyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4,5-dimethyl-2-furyl)methyl]-3-{3-[isobutyl(methyl)amino]propyl}-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): -3.4920652
• LogD (pH = 7.4): -0.84521675
• Log P: 2.6360147
• 摩尔折射率: 113.0777 cm^3
• 极化性: 43.68046 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.34
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 8