2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 838050
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)CC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CN1CC2(CC1=O)CCN(CC2)C
• InChI: InChI=1S/C20H35N3O3/c1-21-10-7-20(8-11-21)13-18(24)23(16-20)15-19(25)22-9-3-5-17(14-22)6-4-12-26-2/h17H,3-16H2,1-2H3
• InChIKey: JTCSKQYWEXJFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-{2-[3-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.475674
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0909107
• LogD (pH = 7.4): -1.4557668
• Log P: 0.059461143
• 摩尔折射率: 102.7449 cm^3
• 极化性: 40.024403 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6