N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide

• ChemBase编号: 562136
• 分子式: C14H29N3O4S
• 平均质量: 335.46276
• 单一同位素质量: 335.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CN(CCOC)C)C(C)C)C
• Canonical SMILES: COCCN(CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C14H29N3O4S/c1-11(2)12-8-17(22(5,19)20)9-13(12)15-14(18)10-16(3)6-7-21-4/h11-13H,6-10H2,1-5H3,(H,15,18)/t12-,13+/m1/s1
• InChIKey: LBAXBNJIMHKVFE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-[(2-methoxyethyl)(methyl)amino]acetamide
• 别名: N~1~-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-N~2~-(2-methoxyethyl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.221249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.738731
• LogD (pH = 7.4): -1.2647479
• Log P: -1.0623984
• 摩尔折射率: 85.859 cm^3
• 极化性: 34.585266 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.64
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7