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

• ChemBase编号: 497922
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O2/c1-12-2-4-13(5-3-12)15-11-23(16(24)10-21-19(20)25)17-14-6-8-22(9-7-14)18(15)17/h2-5,14-15,17-18H,6-11H2,1H3,(H3,20,21,25)/t15-,17+,18+/m0/s1
• InChIKey: XDUDMWLKXBGXRW-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: {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: 2-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethylurea
• 别名: N-{2-[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 15.021626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4067397
• LogD (pH = 7.4): -0.64803946
• Log P: 0.42863482
• 摩尔折射率: 95.829 cm^3
• 极化性: 37.08815 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 1.4
• LOG S: -2.89
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3