1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-fluorophenoxy)ethan-1-one

• ChemBase编号: 539681
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H25FN2O2/c20-16-2-1-3-18(8-16)24-13-19(23)22-11-15-6-7-17(12-22)21(10-15)9-14-4-5-14/h1-3,8,14-15,17H,4-7,9-13H2/t15-,17-/m1/s1
• InChIKey: HUWKFIVJFAMCQW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-fluorophenoxy)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(3-fluorophenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.569199
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97115135
• LogD (pH = 7.4): 0.5756769
• Log P: 2.2744522
• 摩尔折射率: 90.2513 cm^3
• 极化性: 35.16051 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5