N-[(3S)-1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 576867
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C12(C(=O)N3C[C@@H](NC(=O)C)CC3)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)C12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C19H30N2O2/c1-13(22)20-15-4-5-21(9-15)16(23)19-8-14-6-17(2,11-19)10-18(3,7-14)12-19/h14-15H,4-12H2,1-3H3,(H,20,22)/t14?,15-,17?,18?,19?/m0/s1
• InChIKey: LNEAUTGKKUWWFE-BLQGDCDHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-(3,5-dimethyladamantane-1-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S)-1-[(3,5-dimethyl-1-adamantyl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.898684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.590268
• LogD (pH = 7.4): 1.5903437
• Log P: 1.5903447
• 摩尔折射率: 88.9143 cm^3
• 极化性: 35.2278 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.38
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2