3-[(2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 431062
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2ncoc2CC)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C21H25N3O3/c1-2-17-18(22-12-27-17)21(26)24-11-16(14-4-3-5-15(25)10-14)20-19(24)13-6-8-23(20)9-7-13/h3-5,10,12-13,16,19-20,25H,2,6-9,11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: KREKEFYNNZJQJZ-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-(5-ethyl-1,3-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.453534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18448453
• LogD (pH = 7.4): 1.5038702
• Log P: 1.8034239
• 摩尔折射率: 101.9701 cm^3
• 极化性: 38.881638 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.26
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3