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

• ChemBase编号: 513402
• 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)C1CNC(=O)CC1)CC2)CCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCC(=O)NC1)C)C
• InChI: InChI=1S/C20H34N4O4/c1-15(2)13-22(3)10-11-24-14-20(28-19(24)27)6-8-23(9-7-20)18(26)16-4-5-17(25)21-12-16/h15-16H,4-14H2,1-3H3,(H,21,25)
• InChIKey: GSYHEBZVHYYZKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.532509
• LogD (pH = 7.4): -2.0677023
• Log P: -0.22779608
• 摩尔折射率: 105.5902 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6