N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4-(1H-imidazol-1-yl)butanamide

• ChemBase编号: 407727
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCn1cncc1)C1CC1)C1CCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1)CCCn1cncc1
• InChI: InChI=1S/C19H30N4O/c24-19(6-3-10-22-11-9-20-14-22)21-18-13-23(16-4-1-2-5-16)12-17(18)15-7-8-15/h9,11,14-18H,1-8,10,12-13H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: PKBNSJIVLSGVFK-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.750825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3973498
• LogD (pH = 7.4): -0.83548623
• Log P: 1.5675763
• 摩尔折射率: 94.9301 cm^3
• 极化性: 37.154877 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7