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

• ChemBase编号: 362786
• 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(CC2)C1CCOCC1)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C1CCOCC1)C)C
• InChI: InChI=1S/C20H37N3O3/c1-17(2)15-21(3)9-4-10-23-16-20(26-19(23)24)7-11-22(12-8-20)18-5-13-25-14-6-18/h17-18H,4-16H2,1-3H3
• InChIKey: GTOFOKQXQBXVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-(tetrahydro-2H-pyran-4-yl)-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): -5.70277
• LogD (pH = 7.4): -3.4270856
• Log P: 1.0994984
• 摩尔折射率: 104.3588 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.45
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7