3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 668286
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: C1(=O)N(CC2(O1)CCN(CC1COCC1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)CC1COCC1)C)C
• InChI: InChI=1S/C20H37N3O3/c1-17(2)13-21(3)8-4-9-23-16-20(26-19(23)24)6-10-22(11-7-20)14-18-5-12-25-15-18/h17-18H,4-16H2,1-3H3
• InChIKey: MQDXXZVWESSHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxolan-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-(tetrahydrofuran-3-ylmethyl)-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): -5.6643667
• LogD (pH = 7.4): -3.4314775
• Log P: 1.1570872
• 摩尔折射率: 104.477 cm^3
• 极化性: 41.027493 Å^3
• 极化表面积: 45.25 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: 2.34
• LOG S: -2.87
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8