N-[(3R,5S)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 587307
• 分子式: C14H23F2N3O3
• 平均质量: 319.3475264
• 单一同位素质量: 319.17074805
• SMILES: C(=O)(N1CCC(CC1)(F)F)[C@H]1NC[C@@H](C1)NC(=O)CCOC
• Canonical SMILES: COCCC(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H23F2N3O3/c1-22-7-2-12(20)18-10-8-11(17-9-10)13(21)19-5-3-14(15,16)4-6-19/h10-11,17H,2-9H2,1H3,(H,18,20)/t10-,11+/m1/s1
• InChIKey: LCZJPVSDMATYMX-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,5S)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-{(3R,5S)-5-[(4,4-difluoropiperidin-1-yl)carbonyl]pyrrolidin-3-yl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.591774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.79886
• LogD (pH = 7.4): -2.328852
• Log P: -0.7598495
• 摩尔折射率: 74.8545 cm^3
• 极化性: 29.31977 Å^3
• 极化表面积: 70.67 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: -0.94
• LOG S: -2.04
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5