N-{2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase编号: 580630
• 分子式: C12H23N3O3S
• 平均质量: 289.39432
• 单一同位素质量: 289.14601261
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CNS(=O)(=O)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)CNS(=O)(=O)C)C
• InChI: InChI=1S/C12H23N3O3S/c1-14(2)11-8-15(7-10(11)9-4-5-9)12(16)6-13-19(3,17)18/h9-11,13H,4-8H2,1-3H3/t10-,11+/m1/s1
• InChIKey: QWPCFYRGAAACLK-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-2-oxoethyl}methanesulfonamide
• 别名: N-{2-[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.020822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7114043
• LogD (pH = 7.4): -3.1505127
• Log P: -1.7928565
• 摩尔折射率: 73.0133 cm^3
• 极化性: 29.479094 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.95
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4