(2S,4R)-4-amino-N-ethyl-1-[1-(3-methylbutanoyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 738801
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1(C(=O)C2CCN(C(=O)CC(C)C)CC2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CCN(CC1)C(=O)CC(C)C)N
• InChI: InChI=1S/C18H32N4O3/c1-4-20-17(24)15-10-14(19)11-22(15)18(25)13-5-7-21(8-6-13)16(23)9-12(2)3/h12-15H,4-11,19H2,1-3H3,(H,20,24)/t14-,15+/m1/s1
• InChIKey: GOTHMHDQTOCINH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[1-(3-methylbutanoyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[1-(3-methylbutanoyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-{[1-(3-methylbutanoyl)piperidin-4-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• 摩尔折射率: 95.8471 cm^3
• 极化性: 37.60365 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.378309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7623053
• LogD (pH = 7.4): -2.560511
• Log P: -0.8225934

Provided by Chembridge

• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.95