{2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}urea

• ChemBase编号: 428202
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: N1(C(=O)CNC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O2/c18-14-4-1-12(2-5-14)8-21-9-13-3-6-15(11-21)22(10-13)16(23)7-20-17(19)24/h1-2,4-5,13,15H,3,6-11H2,(H3,19,20,24)/t13-,15+/m0/s1
• InChIKey: VQPWXACPRSUXLI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethylurea
• 别名: N-{2-[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.885646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.209649
• LogD (pH = 7.4): -0.44491777
• Log P: 0.2626158
• 摩尔折射率: 88.44 cm^3
• 极化性: 33.9112 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: 0.66
• LOG S: -2.2
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4