2-(4-methylpiperazine-1-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 387780
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H32N4O3/c1-20-9-11-21(12-10-20)18(25)22-8-6-19(15-22)5-2-7-23(17(19)24)16-3-13-26-14-4-16/h16H,2-15H2,1H3
• InChIKey: HIXJRUCIKIXCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-methylpiperazin-1-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1204233
• LogD (pH = 7.4): -0.8276943
• Log P: -0.7089149
• 摩尔折射率: 99.8679 cm^3
• 极化性: 38.61315 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.43
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1