(2S,4S)-4-amino-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 323248
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: N1(C(=O)CN2[C@H](CCC[C@H]2C)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)CN1[C@H](C)CCC[C@@H]1C)N)C
• InChI: InChI=1S/C17H32N4O2/c1-11(2)19-17(23)15-8-14(18)9-21(15)16(22)10-20-12(3)6-5-7-13(20)4/h11-15H,5-10,18H2,1-4H3,(H,19,23)/t12-,13+,14-,15-/m0/s1
• InChIKey: JOOOAQNYBUTINW-XGUBFFRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.713869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2046013
• LogD (pH = 7.4): -2.2693887
• Log P: 0.023352558
• 摩尔折射率: 90.9005 cm^3
• 极化性: 36.0558 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.58
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4