N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-1-carboxamide

• ChemBase编号: 611852
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CC2)c2c(ccn1)cccc2
• Canonical SMILES: O=C(c1nccc2c1cccc2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H21N3O2/c24-20(19-18-6-2-1-4-16(18)7-9-21-19)22-12-15-8-10-23(13-15)14-17-5-3-11-25-17/h1-7,9,11,15H,8,10,12-14H2,(H,22,24)
• InChIKey: WSNZHZRLZIOCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-1-carboxamide
• IUPAC传统名: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-1-carboxamide
• 别名: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}isoquinoline-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.300335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72322816
• LogD (pH = 7.4): 1.041068
• Log P: 2.0743315
• 摩尔折射率: 96.5272 cm^3
• 极化性: 38.089905 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.39
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5