N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 753683
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CN(Cc2ccncc2)C)C1)C(C)C)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H28N4O3S/c1-13(2)15-10-21(11-16(15)19-25(4,23)24)17(22)12-20(3)9-14-5-7-18-8-6-14/h5-8,13,15-16,19H,9-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: DWLUFEHQOKPEHG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8800858
• LogD (pH = 7.4): -0.61795413
• Log P: -0.5086222
• 摩尔折射率: 97.2712 cm^3
• 极化性: 38.86528 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.11
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6