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

• ChemBase编号: 737652
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-3-9-21-14-8-7-13(17(21)22)10-20(11-14)18(23)15-5-4-6-16(19)12(15)2/h4-6,13-14H,3,7-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: CJUJXXAQYXMQOY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloro-2-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-2-methylbenzoyl)-6-propyl-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): 3.025704
• LogD (pH = 7.4): 3.0257044
• Log P: 3.0257044
• 摩尔折射率: 91.5931 cm^3
• 极化性: 34.97589 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: 2.47
• LOG S: -3.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3