(3S,4R)-N,N-dimethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 839067
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)C(C)C)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-9(2)11-7-18(8-13(11)17(4)5)14(19)12-6-10(3)15-16-12/h6,9,11,13H,7-8H2,1-5H3,(H,15,16)/t11-,13+/m0/s1
• InChIKey: UERKZLGCFUWGNR-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(5-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 9.913316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4288766
• LogD (pH = 7.4): -0.86939263
• Log P: 0.41144666
• 摩尔折射率: 77.2379 cm^3
• 极化性: 29.111513 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3