(3S,4S)-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-ol

• ChemBase编号: 426085
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1([nH]nc(c1)CN([C@@H]1[C@H](CN(C1)Cc1oc(cc1)CCC)O)C)C1CC1
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H]([C@H](C1)N(Cc1n[nH]c(c1)C1CC1)C)O
• InChI: InChI=1S/C20H30N4O2/c1-3-4-16-7-8-17(26-16)11-24-12-19(20(25)13-24)23(2)10-15-9-18(22-21-15)14-5-6-14/h7-9,14,19-20,25H,3-6,10-13H2,1-2H3,(H,21,22)/t19-,20-/m0/s1
• InChIKey: YLWFTSMPRSGLLT-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-[(5-propylfuran-2-yl)methyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]-1-[(5-propyl-2-furyl)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.824423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34809268
• LogD (pH = 7.4): 1.4238527
• Log P: 2.151553
• 摩尔折射率: 103.07 cm^3
• 极化性: 39.58875 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.85
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 8