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

• ChemBase编号: 626773
• 分子式: C19H25FN2O
• 平均质量: 316.4130032
• 单一同位素质量: 316.19509165
• SMILES: N1(C(=O)Cc2c(F)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN2O/c20-18-4-2-1-3-16(18)9-19(23)22-12-15-7-8-17(13-22)21(11-15)10-14-5-6-14/h1-4,14-15,17H,5-13H2/t15-,17-/m1/s1
• InChIKey: YVXUHECXLJICHB-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-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-fluorophenyl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2-fluorophenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.69982463
• LogD (pH = 7.4): 0.7855573
• Log P: 2.5918887
• 摩尔折射率: 89.0111 cm^3
• 极化性: 34.46624 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.15
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4