(2R,3R,6R)-3-phenyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 598234
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)c2noc3c2CCCC3)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-23(20-17-8-4-5-9-19(17)28-24-20)26-14-18(15-6-2-1-3-7-15)22-21(26)16-10-12-25(22)13-11-16/h1-3,6-7,16,18,21-22H,4-5,8-14H2/t18-,21+,22+/m0/s1
• InChIKey: GATADCJBHOUKGY-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-phenyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-phenyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7127784
• LogD (pH = 7.4): 2.476352
• Log P: 3.1749601
• 摩尔折射率: 108.5618 cm^3
• 极化性: 41.143044 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2