4-(1H-indol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide

• ChemBase编号: 712732
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H25N3O/c1-21-10-9-14(13-21)11-20-18(22)8-4-5-15-12-19-17-7-3-2-6-16(15)17/h2-3,6-7,12,14,19H,4-5,8-11,13H2,1H3,(H,20,22)
• InChIKey: PSMVNYDKPQSUTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
• IUPAC传统名: 4-(1H-indol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
• 别名: 4-(1H-indol-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.903602
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1270075
• LogD (pH = 7.4): 0.44048813
• Log P: 2.1000218
• 摩尔折射率: 89.9423 cm^3
• 极化性: 35.992474 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.03
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6