2-{[(3R,4S)-1-[2-(morpholin-4-yl)-2-oxoethyl]-4-(propan-2-yl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 474978
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(CC(=O)N2CCOCC2)C[C@@H]([C@@H](Nc2c(C#N)cccn2)C1)C(C)C
• Canonical SMILES: N#Cc1cccnc1N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-14(2)16-11-23(13-18(25)24-6-8-26-9-7-24)12-17(16)22-19-15(10-20)4-3-5-21-19/h3-5,14,16-17H,6-9,11-13H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: RAZQPBYJRKXVSR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-1-[2-(morpholin-4-yl)-2-oxoethyl]-4-(propan-2-yl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 2-{[(3R,4S)-4-isopropyl-1-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 2-({(3R*,4S*)-4-isopropyl-1-[2-(4-morpholinyl)-2-oxoethyl]-3-pyrrolidinyl}amino)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.878775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3587699
• LogD (pH = 7.4): 0.32562828
• Log P: 0.7565553
• 摩尔折射率: 101.0564 cm^3
• 极化性: 38.32454 Å^3
• 极化表面积: 81.49 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.94
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 5