1-methyl-1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea

• ChemBase编号: 336549
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CN(C(=O)N)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CN(C(=O)N)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-22(20(21)26)15-19(25)24-13-17-9-10-18(24)14-23(12-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H2,21,26)/t17-,18+/m0/s1
• InChIKey: MLZCXBFDIGKPGJ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.865785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2201087
• LogD (pH = 7.4): -0.742782
• Log P: 1.0768198
• 摩尔折射率: 102.4763 cm^3
• 极化性: 39.656345 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6