(2S,4R)-4-(cyclooctylamino)-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 348213
• 分子式: C19H37N3O
• 平均质量: 323.51658
• 单一同位素质量: 323.29366282
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCCC1)C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1CCCCCCC1)C
• InChI: InChI=1S/C19H37N3O/c1-14(2)20-19(23)18-12-17(13-22(18)15(3)4)21-16-10-8-6-5-7-9-11-16/h14-18,21H,5-13H2,1-4H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: PAMMFJLMVDVWQP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(cyclooctylamino)-N,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(cyclooctylamino)-N,1-diisopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(cyclooctylamino)-N,1-diisopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.911828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38316244
• LogD (pH = 7.4): 0.3428736
• Log P: 3.1158147
• 摩尔折射率: 96.3789 cm^3
• 极化性: 38.538284 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.9
• LOG S: -2.0
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3