N-{[(2S,4S)-4-fluoro-1-[3-(2-oxoazepan-1-yl)propanoyl]pyrrolidin-2-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 632503
• 分子式: C18H30FN3O3S
• 平均质量: 387.5125032
• 单一同位素质量: 387.19919106
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)[C@@H](C[C@@H](C1)F)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCN1CCCCCC1=O)F
• InChI: InChI=1S/C18H30FN3O3S/c1-26-10-7-16(23)20-12-15-11-14(19)13-22(15)18(25)6-9-21-8-4-2-3-5-17(21)24/h14-15H,2-13H2,1H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: QXBQITZRWOAZGK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[3-(2-oxoazepan-1-yl)propanoyl]pyrrolidin-2-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[3-(2-oxoazepan-1-yl)propanoyl]pyrrolidin-2-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-({(2S,4S)-4-fluoro-1-[3-(2-oxoazepan-1-yl)propanoyl]pyrrolidin-2-yl}methyl)-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.190562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1775742
• LogD (pH = 7.4): 0.17757444
• Log P: 0.17757444
• 摩尔折射率: 100.068 cm^3
• 极化性: 38.89049 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8