1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 434837
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c1-12-7-8-19(25-12)16-10-23(11-17(16)21)20(24)9-15-13(2)22-18-6-4-3-5-14(15)18/h3-8,16-17,22H,9-11,21H2,1-2H3/t16-,17-/m0/s1
• InChIKey: CNZRJUDGCKCTGC-IRXDYDNUSA-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]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(2-methyl-1H-indol-3-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.26247
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1464982
• LogD (pH = 7.4): 0.32350105
• Log P: 1.6790522
• 摩尔折射率: 97.579 cm^3
• 极化性: 38.57702 Å^3
• 极化表面积: 75.26 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: 2
• Log P: 2.46
• LOG S: -3.76
• 极化表面积: 75.26 Å^2
• 可自由旋转的化学键: 3