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

• ChemBase编号: 532351
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: N1(C(=O)CN2CCN(CCC2)C)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C17H32N4O2/c1-4-6-15-11-21(12-16(15)18-14(2)22)17(23)13-20-8-5-7-19(3)9-10-20/h15-16H,4-13H2,1-3H3,(H,18,22)/t15-,16-/m0/s1
• InChIKey: JQOHRKDTRXUBTO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.851019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4554336
• LogD (pH = 7.4): -1.7150857
• Log P: -0.44583285
• 摩尔折射率: 92.1824 cm^3
• 极化性: 36.0558 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.91
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5