3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 632613
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1NC(=O)CC1)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1CCC(=O)N1)C)C
• InChI: InChI=1S/C20H34N4O4/c1-15(2)13-22(3)9-4-10-24-14-20(28-19(24)27)7-11-23(12-8-20)18(26)16-5-6-17(25)21-16/h15-16H,4-14H2,1-3H3,(H,21,25)/t16-/m0/s1
• InChIKey: JILHZFJZPCTCQY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-{[(2S)-5-oxopyrrolidin-2-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 11.259485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7649648
• LogD (pH = 7.4): -2.891037
• Log P: -0.51800126
• 摩尔折射率: 105.5986 cm^3
• 极化性: 41.273907 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.35
• LOG S: -3.09
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7