(2S,4S)-4-amino-N-ethyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 329404
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C1CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C(=O)c1ccncc1)N
• InChI: InChI=1S/C18H27N5O2/c1-2-21-17(24)16-11-14(19)12-23(16)15-5-9-22(10-6-15)18(25)13-3-7-20-8-4-13/h3-4,7-8,14-16H,2,5-6,9-12,19H2,1H3,(H,21,24)/t14-,16-/m0/s1
• InChIKey: AOGVCDLIIWLVEM-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-(1-isonicotinoylpiperidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.280428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.733273
• LogD (pH = 7.4): -3.2668226
• Log P: -1.304929
• 摩尔折射率: 96.0378 cm^3
• 极化性: 37.17551 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.42
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4