(1R,5S)-6-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 502408
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S(=O)(=O)(N1CCNCCC1)c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)S(=O)(=O)N1CCNCCC1
• InChI: InChI=1S/C19H27N3O3S/c23-19(22-14-15-4-1-6-17(22)12-15)16-5-2-7-18(13-16)26(24,25)21-10-3-8-20-9-11-21/h2,5,7,13,15,17,20H,1,3-4,6,8-12,14H2/t15-,17+/m1/s1
• InChIKey: OOLRLTMAWLCRNH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[3-(1,4-diazepane-1-sulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-[3-(1,4-diazepan-1-ylsulfonyl)benzoyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3656262
• LogD (pH = 7.4): 0.36839762
• Log P: 1.0947944
• 摩尔折射率: 101.6551 cm^3
• 极化性: 39.88825 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.23
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2