N-[(3R,4S)-1-cycloheptyl-4-cyclopropylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 673804
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCn1ncnc1)C1CC1)C1CCCCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCCC1)CCCn1ncnc1
• InChI: InChI=1S/C20H33N5O/c26-20(8-5-11-25-15-21-14-22-25)23-19-13-24(12-18(19)16-9-10-16)17-6-3-1-2-4-7-17/h14-19H,1-13H2,(H,23,26)/t18-,19+/m1/s1
• InChIKey: XBUQZCKVRCRICK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cycloheptyl-4-cyclopropylpyrrolidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-1-cycloheptyl-4-cyclopropylpyrrolidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(3R*,4S*)-1-cycloheptyl-4-cyclopropyl-3-pyrrolidinyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.60311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3824139
• LogD (pH = 7.4): -0.6328545
• Log P: 2.0928478
• 摩尔折射率: 114.3581 cm^3
• 极化性: 39.95199 Å^3
• 极化表面积: 63.05 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: 2.09
• LOG S: -3.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7