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

• ChemBase编号: 409905
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2noc(c2)CCC)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H27N3O3/c1-2-4-17-12-19(23-28-17)22(27)25-13-18(15-5-3-6-16(26)11-15)21-20(25)14-7-9-24(21)10-8-14/h3,5-6,11-12,14,18,20-21,26H,2,4,7-10,13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: VVKHMRVOYPNBPG-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6559396
• LogD (pH = 7.4): 2.3527465
• Log P: 2.6693919
• 摩尔折射率: 107.3037 cm^3
• 极化性: 40.722187 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.61
• LOG S: -2.78
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4