(2S,4R)-4-amino-N-ethyl-1-{2-[(4-ethylcyclohexyl)formamido]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 673904
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CNC(=O)C1CCC(CC1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CNC(=O)C1CCC(CC1)CC)N
• InChI: InChI=1S/C18H32N4O3/c1-3-12-5-7-13(8-6-12)17(24)21-10-16(23)22-11-14(19)9-15(22)18(25)20-4-2/h12-15H,3-11,19H2,1-2H3,(H,20,25)(H,21,24)/t12?,13?,14-,15+/m1/s1
• InChIKey: PNPXKFUJINQXJB-CVSAEHQPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{2-[(4-ethylcyclohexyl)formamido]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{2-[(4-ethylcyclohexyl)formamido]acetyl}pyrrolidine-2-carboxamide
• 别名: N-[(4-ethylcyclohexyl)carbonyl]glycyl-(4R)-4-amino-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.253972
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1681366
• LogD (pH = 7.4): -1.9663233
• Log P: -0.22843039
• 摩尔折射率: 95.2284 cm^3
• 极化性: 37.60365 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.59
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6