2-ethyl-8-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 569333
• 分子式: C19H32N4O4
• 平均质量: 380.48178
• 单一同位素质量: 380.24235552
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCC2(CC1)CC(=O)N(C2)CC)C
• InChI: InChI=1S/C19H32N4O4/c1-4-21-14-19(11-16(21)24)5-7-22(8-6-19)18(26)15-12-20(2)9-10-23(15)17(25)13-27-3/h15H,4-14H2,1-3H3
• InChIKey: ASCIUTKDOIEXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[1-(methoxyacetyl)-4-methylpiperazin-2-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.741423
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1690824
• LogD (pH = 7.4): -1.8953953
• Log P: -1.7828064
• 摩尔折射率: 101.518 cm^3
• 极化性: 39.441063 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.16
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4