2-[cyclopentyl(methyl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 574535
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1c(N2CC(CNC(=O)CN(C3CCCC3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CN(C1CCCC1)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O2/c1-21(15-5-3-4-6-15)13-17(24)19-10-14-7-8-23(12-14)16-9-18(25)22(2)20-11-16/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H,19,24)
• InChIKey: WASGZMXJDSSXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N~2~-cyclopentyl-N~2~-methyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.65624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8962636
• LogD (pH = 7.4): -1.1370742
• Log P: -0.06386002
• 摩尔折射率: 99.3378 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 68.25 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: 0.03
• LOG S: -3.07
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6