1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-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: 608472
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)Cc1onc(c1)C
• InChI: InChI=1S/C22H25N3O4/c1-13-8-16(29-23-13)10-20(26)25-11-17(15-2-3-18-19(9-15)28-12-27-18)22-21(25)14-4-6-24(22)7-5-14/h2-3,8-9,14,17,21-22H,4-7,10-12H2,1H3/t17-,21+,22+/m0/s1
• InChIKey: WXQPYRSFTJUHSA-MTNREXPMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0382864
• LogD (pH = 7.4): 0.6898374
• Log P: 1.2275321
• 摩尔折射率: 105.7074 cm^3
• 极化性: 40.9656 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.91
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3