{3-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl}urea

• ChemBase编号: 403173
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCNC(=O)N
• Canonical SMILES: NC(=O)NCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H24F2N4O2/c20-14-3-1-2-12(16(14)21)13-10-25(15(26)4-7-23-19(22)27)17-11-5-8-24(9-6-11)18(13)17/h1-3,11,13,17-18H,4-10H2,(H3,22,23,27)/t13-,17-,18-/m1/s1
• InChIKey: SZJSYPYVUQZPLI-FSPWUOQZSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropyl}urea
• IUPAC传统名: 3-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-oxopropylurea
• 别名: N-{3-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-3-oxopropyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.262875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2193325
• LogD (pH = 7.4): 0.24265198
• Log P: 0.43763003
• 摩尔折射率: 95.92 cm^3
• 极化性: 36.599026 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.92
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4