(1S,5R)-3-(2-chloro-5-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 699227
• 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)c3c(ccc(c3)C)Cl)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-13-5-8-18(21)17(9-13)20(25)22-11-15-6-7-16(12-22)23(19(15)24)10-14-3-2-4-14/h5,8-9,14-16H,2-4,6-7,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: SJQWEFOKUIMGQW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-chloro-5-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-chloro-5-methylbenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-chloro-5-methylbenzoyl)-6-(cyclobutylmethyl)-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): 3.3715193
• LogD (pH = 7.4): 3.37152
• Log P: 3.37152
• 摩尔折射率: 98.8635 cm^3
• 极化性: 37.940926 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3