N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide

• ChemBase编号: 714513
• 分子式: C18H33N3O2
• 平均质量: 323.47352
• 单一同位素质量: 323.25727731
• SMILES: N1(C(=O)C)C[C@H](NC(=O)CN2[C@@H](CCC[C@@H]2C)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1[C@H](C)CCC[C@@H]1C)C(=O)C
• InChI: InChI=1S/C18H33N3O2/c1-5-7-16-10-20(15(4)22)11-17(16)19-18(23)12-21-13(2)8-6-9-14(21)3/h13-14,16-17H,5-12H2,1-4H3,(H,19,23)/t13-,14+,16-,17-/m0/s1
• InChIKey: AWGTWPMYAQIECK-FSDCSDTHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-2-[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.7386465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1961663
• LogD (pH = 7.4): 0.5736837
• Log P: 1.3306041
• 摩尔折射率: 92.2465 cm^3
• 极化性: 36.36792 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5