(1R,5R)-6-(cyclopropylmethyl)-3-(5-fluoro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 459949
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)c2c(ccc(c2)F)OC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)F
• InChI: InChI=1S/C19H25FN2O2/c1-24-18-7-5-15(20)8-17(18)19(23)22-11-14-4-6-16(12-22)21(10-14)9-13-2-3-13/h5,7-8,13-14,16H,2-4,6,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: NKVYYBFBZFFPQB-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-fluoro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(5-fluoro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(5-fluoro-2-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6864036
• LogD (pH = 7.4): 0.9558367
• Log P: 2.454052
• 摩尔折射率: 91.4229 cm^3
• 极化性: 34.94837 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4