(1S,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 841722
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCC)c1c(cc(cc1)C)OC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C18H26N2O4S/c1-4-9-20-15-7-6-14(18(20)21)11-19(12-15)25(22,23)17-8-5-13(2)10-16(17)24-3/h5,8,10,14-15H,4,6-7,9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: BSOQWXWLFBYHTD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methoxy-4-methylbenzenesulfonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methoxy-4-methylphenyl)sulfonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0193787
• LogD (pH = 7.4): 2.019379
• Log P: 2.019379
• 摩尔折射率: 96.331 cm^3
• 极化性: 38.08614 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.23
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4