(1R,5S,6S)-6-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 449432
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c12c(noc2CCN(C(=O)[C@@H]2[C@@H]3[C@H]2CNC3)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c29-25(23-18-13-26-14-19(18)23)28-12-11-21-20(15-28)24(27-30-21)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19,22-23,26H,11-15H2/t18-,19+,23+
• InChIKey: URJPGGDNHYRRKA-MOJGAOKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-azabicyclo[3.1.0]hexane
• 别名: 5-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylcarbonyl]-3-(diphenylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8789681
• LogD (pH = 7.4): -0.71101975
• Log P: 2.360431
• 摩尔折射率: 115.9649 cm^3
• 极化性: 44.37019 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.29
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4