1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 489800
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N)C)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N4O2/c1-11-5-7-17(24-11)15-9-22(10-16(15)19)18(23)8-6-14-12(2)20-21(4)13(14)3/h5,7,15-16H,6,8-10,19H2,1-4H3/t15-,16-/m0/s1
• InChIKey: XIMIXJXMZAEFGJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2439837
• LogD (pH = 7.4): -0.7714993
• Log P: 0.5840891
• 摩尔折射率: 104.5884 cm^3
• 极化性: 35.54808 Å^3
• 极化表面积: 77.29 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.86
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 4