N-[(3S,4R)-4-(propan-2-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 548099
• 分子式: C17H30N4O3S
• 平均质量: 370.5101
• 单一同位素质量: 370.20386184
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C17H30N4O3S/c1-11(2)15-9-20(10-16(15)19-25(6,23)24)17(22)7-8-21-14(5)12(3)13(4)18-21/h11,15-16,19H,7-10H2,1-6H3/t15-,16+/m0/s1
• InChIKey: BMDNJMPWDAJHJW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[3-(trimethylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27417824
• LogD (pH = 7.4): 0.27646273
• Log P: 0.2768791
• 摩尔折射率: 109.2706 cm^3
• 极化性: 38.51795 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5