(1S,5R)-3-[(3-chlorophenyl)methanesulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 618329
• 分子式: C17H23ClN2O3S
• 平均质量: 370.89412
• 单一同位素质量: 370.11179129
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O3S/c1-2-8-20-16-7-6-14(17(20)21)10-19(11-16)24(22,23)12-13-4-3-5-15(18)9-13/h3-5,9,14,16H,2,6-8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: OYTJJBBPTQMKGB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-chlorophenyl)methanesulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-chlorophenyl)methanesulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-chlorobenzyl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0298095
• LogD (pH = 7.4): 2.0298097
• Log P: 2.0298097
• 摩尔折射率: 94.2188 cm^3
• 极化性: 37.557358 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.45
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4