N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 552239
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1c(N2CC(CNC(=O)CCN3C(=O)CCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCN1CCCCC1=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H27N5O3/c1-21-18(26)10-15(12-20-21)23-8-5-14(13-23)11-19-16(24)6-9-22-7-3-2-4-17(22)25/h10,12,14H,2-9,11,13H2,1H3,(H,19,24)
• InChIKey: YOTUJQDTNJDPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.708939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2830846
• LogD (pH = 7.4): -1.2830832
• Log P: -1.2830832
• 摩尔折射率: 99.3915 cm^3
• 极化性: 37.0043 Å^3
• 极化表面积: 85.32 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: 1
• Log P: -1.32
• LOG S: -2.02
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6