N-[(1-methylpyrrolidin-3-yl)methyl]-6-(propan-2-yl)-1H-indole-2-carboxamide

• ChemBase编号: 592911
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1cc2c([nH]1)cc(cc2)C(C)C
• InChI: InChI=1S/C18H25N3O/c1-12(2)14-4-5-15-9-17(20-16(15)8-14)18(22)19-10-13-6-7-21(3)11-13/h4-5,8-9,12-13,20H,6-7,10-11H2,1-3H3,(H,19,22)
• InChIKey: IZVGNIZEQHZNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-6-(propan-2-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide
• 别名: 6-isopropyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.526773
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8442056
• LogD (pH = 7.4): 0.7091432
• Log P: 2.3957293
• 摩尔折射率: 90.7572 cm^3
• 极化性: 35.694534 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.44
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4