1-[(2R,3R,6R)-3-(4-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: 574216
• 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)c1ccc(cc1)OC)N1CCC2CC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C22H27N3O3/c1-14-11-18(28-23-14)12-20(26)25-13-19(15-3-5-17(27-2)6-4-15)22-21(25)16-7-9-24(22)10-8-16/h3-6,11,16,19,21-22H,7-10,12-13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: QBKHWGACDDKOEL-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-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,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(4-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): -1.1561278
• LogD (pH = 7.4): 0.61757547
• Log P: 1.4466275
• 摩尔折射率: 106.4037 cm^3
• 极化性: 40.993122 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