(1R,3S)-N-benzyl-1-hydroxy-3-methoxy-N-methyl-7-azaspiro[3.5]nonane-7-sulfonamide

• ChemBase编号: 618469
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CCC2([C@@H](C[C@@H]2OC)O)CC1)N(Cc1ccccc1)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)S(=O)(=O)N(Cc1ccccc1)C)O
• InChI: InChI=1S/C17H26N2O4S/c1-18(13-14-6-4-3-5-7-14)24(21,22)19-10-8-17(9-11-19)15(20)12-16(17)23-2/h3-7,15-16,20H,8-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: TZSKTLSQJJNXMX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N-benzyl-1-hydroxy-3-methoxy-N-methyl-7-azaspiro[3.5]nonane-7-sulfonamide
• IUPAC传统名: (1R,3S)-N-benzyl-1-hydroxy-3-methoxy-N-methyl-7-azaspiro[3.5]nonane-7-sulfonamide
• 别名: (1R*,3S*)-N-benzyl-1-hydroxy-3-methoxy-N-methyl-7-azaspiro[3.5]nonane-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.681709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15485819
• LogD (pH = 7.4): 0.1548589
• Log P: 0.15485893
• 摩尔折射率: 92.7441 cm^3
• 极化性: 37.29649 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.19
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3