N-cyclooctyl-4-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-4-oxobutanamide

• ChemBase编号: 780688
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)C(=O)CCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H35N3O3/c24-18-15-23(14-17(18)22-12-6-7-13-22)20(26)11-10-19(25)21-16-8-4-2-1-3-5-9-16/h16-18,24H,1-15H2,(H,21,25)/t17-,18-/m0/s1
• InChIKey: JOYDELPGFOQFST-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclooctyl-4-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-4-oxobutanamide
• 别名: N-cyclooctyl-4-[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.15369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8425394
• LogD (pH = 7.4): -0.090592735
• Log P: 1.029417
• 摩尔折射率: 101.3115 cm^3
• 极化性: 39.95286 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.72
• LOG S: -4.19
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5