N-[(3S,4R)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 650792
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cn(c(c1)C#N)CC
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H24N4O2/c1-4-23-10-15(7-16(23)8-20)9-22-11-17(18(12-22)21-14(3)24)19-6-5-13(2)25-19/h5-7,10,17-18H,4,9,11-12H2,1-3H3,(H,21,24)/t17-,18-/m1/s1
• InChIKey: RUJSUQQPBYWRMM-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.461855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0861808
• LogD (pH = 7.4): 0.6664381
• Log P: 1.2992799
• 摩尔折射率: 96.4093 cm^3
• 极化性: 36.59402 Å^3
• 极化表面积: 74.2 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 74.2 Å^2
• 可自由旋转的化学键: 5