N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 547683
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(CNC(=O)C=C(C)C)CC1
• Canonical SMILES: CC(=CC(=O)NCC1CCN(C1)Cc1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C21H29N3O/c1-14(2)9-21(25)22-11-17-7-8-24(12-17)13-20-16(4)18-10-15(3)5-6-19(18)23-20/h5-6,9-10,17,23H,7-8,11-13H2,1-4H3,(H,22,25)
• InChIKey: RHVFJKYWCFHOIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 16.131868
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2622239
• LogD (pH = 7.4): 1.8807808
• Log P: 3.434151
• 摩尔折射率: 105.1941 cm^3
• 极化性: 41.134335 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5