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

• ChemBase编号: 784495
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@@H]([C@@H](Nc2nc(ccc2C#N)C(C)C)C1)C1CC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1nc(ccc1C#N)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)17-7-6-15(10-21)20(22-17)23-18-12-24(19(25)8-9-26-3)11-16(18)14-4-5-14/h6-7,13-14,16,18H,4-5,8-9,11-12H2,1-3H3,(H,22,23)/t16-,18+/m1/s1
• InChIKey: JFMNLSWYYHUEOT-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.968735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.054557
• LogD (pH = 7.4): 2.0575762
• Log P: 2.0576148
• 摩尔折射率: 101.6964 cm^3
• 极化性: 38.557377 Å^3
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.4
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 7