4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide

• ChemBase编号: 565793
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(Cc2c(C1)cccc2)CCCC(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O/c1-20-10-8-15(12-20)11-19-18(22)7-4-9-21-13-16-5-2-3-6-17(16)14-21/h2-3,5-6,15H,4,7-14H2,1H3,(H,19,22)
• InChIKey: GQTYUOXJGHLKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 16.094019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6231875
• LogD (pH = 7.4): -1.2833271
• Log P: 1.1706555
• 摩尔折射率: 90.9825 cm^3
• 极化性: 35.23541 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.4
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6