(1S,5R)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 379656
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2S/c1-22-15-20(21-16-22)27(25,26)24-13-18-9-10-19(24)14-23(12-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15-16,18-19H,5,8-14H2,1H3/t18-,19+/m0/s1
• InChIKey: YPDYQSGHWUNZDF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylimidazol-4-ylsulfonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18657947
• LogD (pH = 7.4): 1.5793895
• Log P: 2.601201
• 摩尔折射率: 108.0144 cm^3
• 极化性: 42.195927 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.02
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5