{[(1R,5S,6S)-3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase编号: 450352
• 分子式: C14H27N3O3S
• 平均质量: 317.44748
• 单一同位素质量: 317.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@H]([C@H]2CN(C)C)C1)N1CC(OC(C1)C)C
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)S(=O)(=O)N1CC(C)OC(C1)C)C
• InChI: InChI=1S/C14H27N3O3S/c1-10-5-16(6-11(2)20-10)21(18,19)17-8-13-12(7-15(3)4)14(13)9-17/h10-14H,5-9H2,1-4H3/t10?,11?,12-,13-,14+
• InChIKey: HQLBKLDUMZQKHD-UMHABRDISA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6S)-3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• IUPAC传统名: {[(1R,5S,6S)-3-(2,6-dimethylmorpholin-4-ylsulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine
• 别名: ({(1R*,5S*,6r)-3-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0075817
• LogD (pH = 7.4): -2.7380939
• Log P: -0.6174608
• 摩尔折射率: 82.5486 cm^3
• 极化性: 33.415462 Å^3
• 极化表面积: 53.09 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: 0
• Log P: -1.33
• LOG S: -0.68
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2