3-[(3R,4S)-4-(dimethylamino)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 475992
• 分子式: C16H28N4O4S
• 平均质量: 372.48292
• 单一同位素质量: 372.1831264
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C16H28N4O4S/c1-11-16(12(2)19(5)17-11)25(23,24)20-9-8-14(18(3)4)13(10-20)6-7-15(21)22/h13-14H,6-10H2,1-5H3,(H,21,22)/t13-,14+/m1/s1
• InChIKey: VCALAJAHUYZGHW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(trimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3511436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8729606
• LogD (pH = 7.4): -2.871461
• Log P: -2.870867
• 摩尔折射率: 107.3888 cm^3
• 极化性: 37.51997 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -4.8
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5