2-methanesulfonamido-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 517407
• 分子式: C13H27N3O4S
• 平均质量: 321.43618
• 单一同位素质量: 321.17222736
• SMILES: S(=O)(=O)(NCC(=O)N[C@@H]1[C@H](CN(C1)CCOC)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CNS(=O)(=O)C)CCOC
• InChI: InChI=1S/C13H27N3O4S/c1-4-5-11-9-16(6-7-20-2)10-12(11)15-13(17)8-14-21(3,18)19/h11-12,14H,4-10H2,1-3H3,(H,15,17)/t11-,12-/m0/s1
• InChIKey: SZVXXZROJPAWKT-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-methanesulfonamido-N-[(3R,4S)-1-(2-methoxyethyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~1~-[(3R*,4S*)-1-(2-methoxyethyl)-4-propyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide

理论计算性质

JChem

• Acid pKa: 10.161068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.065042
• LogD (pH = 7.4): -2.3293922
• Log P: -1.2928928
• 摩尔折射率: 81.0147 cm^3
• 极化性: 32.754852 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.37
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8