(3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 862247
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-12-7-8-17(25-12)15-10-23(11-16(15)20)19(24)14-9-21-22-18(14)13-5-3-2-4-6-13/h7-9,13,15-16H,2-6,10-11,20H2,1H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: ZJWMQGURVIRMFC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 11.191278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.87589794
• LogD (pH = 7.4): 0.59435123
• Log P: 1.9496199
• 摩尔折射率: 96.7725 cm^3
• 极化性: 36.61325 Å^3
• 极化表面积: 88.15 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.5
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 3