N,N-dimethyl-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 518857
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)C1CCN(C(=O)N(C)C)CC1)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3/c1-18(2)17(25)21-6-4-13(5-7-21)15(23)22-11-10-20-9-8-19(3)16(24)14(20)12-22/h13-14H,4-12H2,1-3H3
• InChIKey: SLKKYGRSXSBINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-[(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 19.724535
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8534632
• LogD (pH = 7.4): -1.7511394
• Log P: -1.7496657
• 摩尔折射率: 94.2535 cm^3
• 极化性: 36.203747 Å^3
• 极化表面积: 67.41 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: -0.38
• LOG S: -2.75
• 极化表面积: 67.41 Å^2
• 可自由旋转的化学键: 1