6-{[(3R,4S)-1-[2-(morpholin-4-yl)-2-oxoethyl]-4-(propan-2-yl)pyrrolidin-3-yl]amino}pyridine-2-carbonitrile

• ChemBase编号: 485537
• 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](Nc2nc(C#N)ccc2)C1)C(C)C
• Canonical SMILES: N#Cc1cccc(n1)N[C@H]1CN(C[C@@H]1C(C)C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-14(2)16-11-23(13-19(25)24-6-8-26-9-7-24)12-17(16)22-18-5-3-4-15(10-20)21-18/h3-5,14,16-17H,6-9,11-13H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: QJXSHVMLNBTQNE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-1-[2-(morpholin-4-yl)-2-oxoethyl]-4-(propan-2-yl)pyrrolidin-3-yl]amino}pyridine-2-carbonitrile
• IUPAC传统名: 6-{[(3R,4S)-4-isopropyl-1-[2-(morpholin-4-yl)-2-oxoethyl]pyrrolidin-3-yl]amino}pyridine-2-carbonitrile
• 别名: 6-({(3R*,4S*)-4-isopropyl-1-[2-(4-morpholinyl)-2-oxoethyl]-3-pyrrolidinyl}amino)-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 19.360596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2212927
• LogD (pH = 7.4): 0.5275806
• Log P: 1.1424056
• 摩尔折射率: 100.6844 cm^3
• 极化性: 38.328575 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: 2.53
• LOG S: -4.23
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 5