N-[(5-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 699712
• 分子式: C16H26N2O5S
• 平均质量: 358.45304
• 单一同位素质量: 358.15624294
• SMILES: S(=O)(=O)(N(Cc1oc(cc1)CN1CCC2([C@@H](C[C@@H]2O)O)CC1)C)C
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1ccc(o1)CN(S(=O)(=O)C)C)O
• InChI: InChI=1S/C16H26N2O5S/c1-17(24(2,21)22)10-12-3-4-13(23-12)11-18-7-5-16(6-8-18)14(19)9-15(16)20/h3-4,14-15,19-20H,5-11H2,1-2H3/t14-,15+
• InChIKey: GIAGWGBUKQYCIL-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-[(5-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.38174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0218725
• LogD (pH = 7.4): -2.2580912
• Log P: -1.5579208
• 摩尔折射率: 90.2359 cm^3
• 极化性: 35.990044 Å^3
• 极化表面积: 94.22 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.42
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4