3,3-dimethyl-1-{2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}urea

• ChemBase编号: 564190
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CNC(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-4-6-15(7-5-14)17-13-25(18(26)12-22-21(27)23(2)3)19-16-8-10-24(11-9-16)20(17)19/h4-7,16-17,19-20H,8-13H2,1-3H3,(H,22,27)/t17-,19+,20+/m0/s1
• InChIKey: VYTMMDYTSPCVQI-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}urea
• 别名: N,N-dimethyl-N'-{2-[(2R*,3R*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.053386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9593877
• LogD (pH = 7.4): -0.20068736
• Log P: 0.87598693
• 摩尔折射率: 105.6224 cm^3
• 极化性: 40.767593 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3