2-{[(3R,4S)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]amino}-6-methylpyridine-3-carbonitrile

• ChemBase编号: 730393
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2(CC2)COC)C[C@@H]([C@@H](Nc2c(C#N)ccc(n2)C)C1)C(C)C
• Canonical SMILES: COCC1(CC1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)Nc1nc(C)ccc1C#N
• InChI: InChI=1S/C20H28N4O2/c1-13(2)16-10-24(19(25)20(7-8-20)12-26-4)11-17(16)23-18-15(9-21)6-5-14(3)22-18/h5-6,13,16-17H,7-8,10-12H2,1-4H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: OYILTSYEYVZDIR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-1-[1-(methoxymethyl)cyclopropanecarbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]amino}-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-{[(3R,4S)-4-isopropyl-1-[1-(methoxymethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]amino}-6-methylpyridine-3-carbonitrile
• 别名: 2-[((3R*,4S*)-4-isopropyl-1-{[1-(methoxymethyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)amino]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.018679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9063723
• LogD (pH = 7.4): 1.9130081
• Log P: 1.9130933
• 摩尔折射率: 101.5705 cm^3
• 极化性: 38.558575 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.08
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6