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

• ChemBase编号: 378601
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NC1CCCCCCC1)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C19H37N3O2/c1-15(2)22-14-17(13-18(22)19(23)20-11-12-24-3)21-16-9-7-5-4-6-8-10-16/h15-18,21H,4-14H2,1-3H3,(H,20,23)/t17-,18-/m0/s1
• InChIKey: DXIQIFXXJHOUAU-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.789077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1126723
• LogD (pH = 7.4): -0.47527868
• Log P: 2.2954564
• 摩尔折射率: 98.255 cm^3
• 极化性: 39.219753 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.35
• LOG S: -1.44
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5