N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 824320
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1c(N2CC(CNC(=O)C3(N4CCCC4)CCCC3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H31N5O2/c1-23-18(26)12-17(14-22-23)24-11-6-16(15-24)13-21-19(27)20(7-2-3-8-20)25-9-4-5-10-25/h12,14,16H,2-11,13,15H2,1H3,(H,21,27)
• InChIKey: AVGFKGKJJHDNNP-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}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-1-(1-pyrrolidinyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.524852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5574384
• LogD (pH = 7.4): -0.90640724
• Log P: 0.5700846
• 摩尔折射率: 106.9186 cm^3
• 极化性: 40.229214 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.29
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5