1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 348669
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-14-10-18(28-23-14)12-20(26)25-13-19(16-4-3-5-17(11-16)27-2)22-21(25)15-6-8-24(22)9-7-15/h3-5,10-11,15,19,21-22H,6-9,12-13H2,1-2H3/t19-,21-,22-/m1/s1
• InChIKey: UUTVICKSMSDFNJ-CEMLEFRQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3S*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-[(3-methylisoxazol-5-yl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96498126
• LogD (pH = 7.4): 0.7918057
• Log P: 1.4466275
• 摩尔折射率: 106.4037 cm^3
• 极化性: 40.993145 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.85
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4