N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]isoquinoline-1-carboxamide

• ChemBase编号: 676865
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CC(NC(=O)c2c3c(ccn2)cccc3)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1nccc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c25-19-12-17(14-24(19)13-15-6-2-1-3-7-15)23-21(26)20-18-9-5-4-8-16(18)10-11-22-20/h4-5,8-11,15,17H,1-3,6-7,12-14H2,(H,23,26)
• InChIKey: IPWZVBDGEFQOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]isoquinoline-1-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]isoquinoline-1-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]isoquinoline-1-carboxamide

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.3722315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5631053
• LogD (pH = 7.4): 2.5631473
• Log P: 2.5631478
• 摩尔折射率: 99.8002 cm^3
• 极化性: 39.789574 Å^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.18