N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-4-(4-chlorophenyl)butanamide

• ChemBase编号: 665116
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCc1ccc(Cl)cc1)C1CC1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c1-13(23)22-11-17(15-7-8-15)18(12-22)21-19(24)4-2-3-14-5-9-16(20)10-6-14/h5-6,9-10,15,17-18H,2-4,7-8,11-12H2,1H3,(H,21,24)/t17-,18+/m1/s1
• InChIKey: CGXHZEJDPXITED-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4618354
• LogD (pH = 7.4): 2.4618356
• Log P: 2.4618356
• 摩尔折射率: 94.712 cm^3
• 极化性: 37.098366 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6