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

• ChemBase编号: 673080
• 分子式: C22H40N4O3
• 平均质量: 408.578
• 单一同位素质量: 408.31004116
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1CN(CCC1)C)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1CCCN(C1)C)C)C
• InChI: InChI=1S/C22H40N4O3/c1-18(2)15-23(3)11-6-12-26-17-22(29-21(26)28)8-13-25(14-9-22)20(27)19-7-5-10-24(4)16-19/h18-19H,5-17H2,1-4H3
• InChIKey: LAGMTOLABNLYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1-methylpiperidine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1-methylpiperidine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-[(1-methylpiperidin-3-yl)carbonyl]-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): -5.6861563
• LogD (pH = 7.4): -3.2488046
• Log P: 1.0077399
• 摩尔折射率: 115.7268 cm^3
• 极化性: 45.23049 Å^3
• 极化表面积: 56.33 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: 2.39
• LOG S: -4.22
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7