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

• ChemBase编号: 777797
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)C2CCOCC2)C[C@@H]([C@H](C1)Nc1ncc(C#N)cc1)C(C)C
• Canonical SMILES: N#Cc1ccc(nc1)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-13(2)16-11-23(19(24)15-5-7-25-8-6-15)12-17(16)22-18-4-3-14(9-20)10-21-18/h3-4,10,13,15-17H,5-8,11-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: BPJYAXUPOKBPCE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-1-(oxane-4-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-{[(3R,4S)-4-isopropyl-1-(oxane-4-carbonyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 6-{[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.238705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5039182
• LogD (pH = 7.4): 1.504555
• Log P: 1.5045631
• 摩尔折射率: 97.3036 cm^3
• 极化性: 36.79389 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.84
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 4