(2S,4R)-4-amino-N,N-diethyl-1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 510985
• 分子式: C15H30N4O4S
• 平均质量: 362.4881
• 单一同位素质量: 362.19877646
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C15H30N4O4S/c1-4-17(5-2)15(20)14-10-12(16)11-19(14)24(21,22)18-8-6-13(23-3)7-9-18/h12-14H,4-11,16H2,1-3H3/t12-,14+/m1/s1
• InChIKey: TZUNMMPKENCKMP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[(4-methoxypiperidin-1-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(4-methoxypiperidin-1-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(4-methoxypiperidin-1-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.931698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.8739767
• LogD (pH = 7.4): -3.6501439
• Log P: -1.9402305
• 摩尔折射率: 92.363 cm^3
• 极化性: 37.23092 Å^3
• 极化表面积: 96.18 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: 5
• 质子供体: 1
• Log P: -2.3
• LOG S: -1.19
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4