3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 376062
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C(=O)(Nc1ccc(cc1)OCCc1ncccc1)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C19H23FN4O2/c20-14-11-17(22-12-14)13-23-19(25)24-16-4-6-18(7-5-16)26-10-8-15-3-1-2-9-21-15/h1-7,9,14,17,22H,8,10-13H2,(H2,23,24,25)/t14-,17-/m0/s1
• InChIKey: ZGDDONFMFNXVLK-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N'-[4-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.204883
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5773579
• LogD (pH = 7.4): 0.12815922
• Log P: 1.6132561
• 摩尔折射率: 97.1519 cm^3
• 极化性: 37.18935 Å^3
• 极化表面积: 75.28 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: 3
• Log P: 1.02
• LOG S: -1.38
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 7