(2S,4R)-4-amino-1-[3-(cyclooctylcarbamoyl)propanoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 456545
• 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)NC)C[C@H](C1)N)C(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)NC1CCCCCCC1)N
• InChI: InChI=1S/C18H32N4O3/c1-20-18(25)15-11-13(19)12-22(15)17(24)10-9-16(23)21-14-7-5-3-2-4-6-8-14/h13-15H,2-12,19H2,1H3,(H,20,25)(H,21,23)/t13-,15+/m1/s1
• InChIKey: LYOFSGBGRUDXBU-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(cyclooctylcarbamoyl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(cyclooctylcarbamoyl)propanoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[4-(cyclooctylamino)-4-oxobutanoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.200808
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3347535
• LogD (pH = 7.4): -2.132964
• Log P: -0.39504102
• 摩尔折射率: 95.1529 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.14
• LOG S: -3.2
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5