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

• ChemBase编号: 379926
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H25N3O2/c1-14-4-7-21(26-14)18-12-24(13-19(18)22-15(2)25)11-16-5-6-20-17(10-16)8-9-23(20)3/h4-10,18-19H,11-13H2,1-3H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: YZAOVQNLHBJGDU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-methyl-1H-indol-5-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[(1-methylindol-5-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(1-methyl-1H-indol-5-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.411119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7944834
• LogD (pH = 7.4): 0.9282991
• Log P: 2.1852524
• 摩尔折射率: 102.3893 cm^3
• 极化性: 40.41841 Å^3
• 极化表面积: 50.41 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 4