(2S,4S)-4-amino-N-methyl-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 515467
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: N1(C(=O)C2(N3CCCCC3)CCCCC2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1(CCCCC1)N1CCCCC1)N
• InChI: InChI=1S/C18H32N4O2/c1-20-16(23)15-12-14(19)13-22(15)17(24)18(8-4-2-5-9-18)21-10-6-3-7-11-21/h14-15H,2-13,19H2,1H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: OQPOMCLIWJQRKE-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[1-(piperidin-1-yl)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[(1-piperidin-1-ylcyclohexyl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.867477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.430786
• LogD (pH = 7.4): -2.4923291
• Log P: 0.4442372
• 摩尔折射率: 93.9495 cm^3
• 极化性: 37.170055 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.39
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3