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

• ChemBase编号: 441292
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CNC(=O)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H26N4O3/c1-25-16-6-3-13(4-7-16)9-21-10-14-2-5-15(12-21)22(11-14)17(23)8-20-18(19)24/h3-4,6-7,14-15H,2,5,8-12H2,1H3,(H3,19,20,24)/t14-,15+/m0/s1
• InChIKey: MMOTUDBFGLWNPL-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.953834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.800879
• LogD (pH = 7.4): -1.0327117
• Log P: -0.03775739
• 摩尔折射率: 94.6868 cm^3
• 极化性: 36.740005 Å^3
• 极化表面积: 87.9 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: 0.52
• LOG S: -2.17
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5