3-(2-methyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 845415
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCn1c(ncc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C23H30N4O/c1-16-3-5-18(6-4-16)20-15-27(21(28)9-13-25-14-10-24-17(25)2)22-19-7-11-26(12-8-19)23(20)22/h3-6,10,14,19-20,22-23H,7-9,11-13,15H2,1-2H3/t20-,22+,23+/m0/s1
• InChIKey: AJSWBUSWCLMLQZ-MDNUFGMLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8629073
• LogD (pH = 7.4): 0.66058517
• Log P: 2.0073218
• 摩尔折射率: 110.8393 cm^3
• 极化性: 42.91369 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4