3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-oxopiperazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 820947
• 分子式: C20H35N5O4
• 平均质量: 409.523
• 单一同位素质量: 409.26890463
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1NC(=O)CNC1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1CNCC(=O)N1)C)C
• InChI: InChI=1S/C20H35N5O4/c1-15(2)13-23(3)7-4-8-25-14-20(29-19(25)28)5-9-24(10-6-20)18(27)16-11-21-12-17(26)22-16/h15-16,21H,4-14H2,1-3H3,(H,22,26)
• InChIKey: OOSOVOGCMRZLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-oxopiperazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(6-oxopiperazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-[(6-oxopiperazin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.929255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.552085
• LogD (pH = 7.4): -3.8160543
• Log P: -1.5618849
• 摩尔折射率: 108.8686 cm^3
• 极化性: 42.80338 Å^3
• 极化表面积: 94.22 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: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -3.12
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7