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

• ChemBase编号: 398985
• 分子式: C13H24N2O5S
• 平均质量: 320.40506
• 单一同位素质量: 320.14059288
• SMILES: S(=O)(=O)(N(CCC(=O)N1CCC2([C@H](C[C@H]2O)O)CC1)C)C
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)CCN(S(=O)(=O)C)C)O
• InChI: InChI=1S/C13H24N2O5S/c1-14(21(2,19)20)6-3-12(18)15-7-4-13(5-8-15)10(16)9-11(13)17/h10-11,16-17H,3-9H2,1-2H3/t10-,11+
• InChIKey: GOARBKYJAKTDSL-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.848633
• LogD (pH = 7.4): -2.8486328
• Log P: -2.8486328
• 摩尔折射率: 77.2118 cm^3
• 极化性: 31.11852 Å^3
• 极化表面积: 98.15 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: -1.07
• LOG S: -1.93
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3