5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 717304
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)cc(c1C)C)N
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)O
• InChI: InChI=1S/C18H26N2O5S/c1-11-8-13(9-14(12(11)2)26(19,23)24)17(22)20-6-4-18(5-7-20)15(21)10-16(18)25-3/h8-9,15-16,21H,4-7,10H2,1-3H3,(H2,19,23,24)/t15-,16+/m1/s1
• InChIKey: GKIDCSMWZXIBNG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43108898
• LogD (pH = 7.4): 0.43045366
• Log P: 0.43109727
• 摩尔折射率: 98.8732 cm^3
• 极化性: 38.47135 Å^3
• 极化表面积: 109.93 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.99
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 3