6-{[(3R,4S)-4-cyclopropyl-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 746639
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)C(OC)(C)C)C[C@@H]([C@H](C1)Nc1ncc(C#N)cc1)C1CC1
• Canonical SMILES: COC(C(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1ccc(cn1)C#N)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,24-3)17(23)22-10-14(13-5-6-13)15(11-22)21-16-7-4-12(8-19)9-20-16/h4,7,9,13-15H,5-6,10-11H2,1-3H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: RWZXYBNHTKNSFY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4S)-4-cyclopropyl-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 6-{[(3R,4S)-4-cyclopropyl-1-(2-methoxy-2-methylpropanoyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 6-{[(3R*,4S*)-4-cyclopropyl-1-(2-methoxy-2-methylpropanoyl)-3-pyrrolidinyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.237219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4465958
• LogD (pH = 7.4): 1.4472319
• Log P: 1.44724
• 摩尔折射率: 92.4113 cm^3
• 极化性: 34.95614 Å^3
• 极化表面积: 78.25 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: 2.07
• LOG S: -3.63
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 5