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

• ChemBase编号: 701308
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CNC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CN(C(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H32N4O2/c1-23(2)21(27)22-13-20(26)25-15-18-10-11-19(25)16-24(14-18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,18-19H,6,9-16H2,1-2H3,(H,22,27)/t18-,19+/m0/s1
• InChIKey: YOHMDXDGXHSTPY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}urea
• 别名: N,N-dimethyl-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: 15.181585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9964327
• LogD (pH = 7.4): -0.5191061
• Log P: 1.3004959
• 摩尔折射率: 107.373 cm^3
• 极化性: 41.4972 Å^3
• 极化表面积: 55.89 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: 2.65
• LOG S: -4.18
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6