(2S)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 744439
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@H]2N(C(C)C)CCC2)CC1)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H31N5O2/c1-14(2)24-8-4-5-17(24)19(26)20-12-15-6-9-23(10-7-15)16-11-18(25)22(3)21-13-16/h11,13-15,17H,4-10,12H2,1-3H3,(H,20,26)/t17-/m0/s1
• InChIKey: CKGYKNVCEXSXBN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-isopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-isopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.502792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4225605
• LogD (pH = 7.4): -0.6583745
• Log P: 0.37558678
• 摩尔折射率: 104.0781 cm^3
• 极化性: 39.114304 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: -0.16
• LOG S: -3.01
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5