4-{[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 722312
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1ccc(CN2CCC3([C@@H](C[C@@H]3OC)O)CC2)cc1)NC
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(cc1)S(=O)(=O)NC)O
• InChI: InChI=1S/C17H26N2O4S/c1-18-24(21,22)14-5-3-13(4-6-14)12-19-9-7-17(8-10-19)15(20)11-16(17)23-2/h3-6,15-16,18,20H,7-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: ALTVASTYGANOCF-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0573242
• LogD (pH = 7.4): -0.31583977
• Log P: 0.2713349
• 摩尔折射率: 93.3584 cm^3
• 极化性: 37.25725 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.84
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4