(1S,5R)-3-[3-(2-chlorophenyl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 729719
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c(Cl)cccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCc1ccccc1Cl
• InChI: InChI=1S/C20H25ClN2O2/c21-18-4-2-1-3-15(18)8-10-19(24)22-12-16-7-9-17(13-22)23(20(16)25)11-14-5-6-14/h1-4,14,16-17H,5-13H2/t16-,17+/m0/s1
• InChIKey: KTQBVCCUGSAZOD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-chlorophenyl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-chlorophenyl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-chlorophenyl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8382633
• LogD (pH = 7.4): 2.838264
• Log P: 2.838264
• 摩尔折射率: 97.8737 cm^3
• 极化性: 38.21601 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.53
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5