3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 509207
• 分子式: C15H30N2O4S
• 平均质量: 334.4747
• 单一同位素质量: 334.19262845
• SMILES: S(=O)(=O)(N(C)C)CCCN1CCC2([C@](C[C@H]2O)(OC)C)CC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)CCCS(=O)(=O)N(C)C)O
• InChI: InChI=1S/C15H30N2O4S/c1-14(21-4)12-13(18)15(14)6-9-17(10-7-15)8-5-11-22(19,20)16(2)3/h13,18H,5-12H2,1-4H3/t13-,14+/m1/s1
• InChIKey: PGQNSYOGILXJMC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.945033
• LogD (pH = 7.4): -2.1982043
• Log P: -1.0495417
• 摩尔折射率: 87.2099 cm^3
• 极化性: 35.08927 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.664741

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5