N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 843603
• 分子式: C22H37N5O3
• 平均质量: 419.56088
• 单一同位素质量: 419.28964007
• SMILES: N1=C(CCC(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)CCC(=O)N1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C22H37N5O3/c1-2-26-13-3-4-19(26)16-23-20(28)8-5-17-11-14-27(15-12-17)22(30)10-7-18-6-9-21(29)25-24-18/h17,19H,2-16H2,1H3,(H,23,28)(H,25,29)
• InChIKey: XCCCKENXULKAMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.884959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1066961
• LogD (pH = 7.4): -1.4466913
• Log P: 0.007003938
• 摩尔折射率: 116.1321 cm^3
• 极化性: 44.966545 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -3.22
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 8