N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 693095
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: N1=C(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)CCC(=O)N1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C20H33N5O3/c1-2-24-11-3-4-16(24)14-21-18(26)7-5-15-9-12-25(13-10-15)20(28)17-6-8-19(27)23-22-17/h15-16H,2-14H2,1H3,(H,21,26)(H,23,27)
• InChIKey: MMLCPQGALMYTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.642955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.971871
• LogD (pH = 7.4): -1.311955
• Log P: 0.14173533
• 摩尔折射率: 107.0337 cm^3
• 极化性: 41.295265 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 1.15
• LOG S: -3.26
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 6