1-amino-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 356866
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)C2(N)CCCC2)CC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H26FN3O/c19-16-6-2-1-5-15(16)13-22-10-7-14(12-22)11-21-17(23)18(20)8-3-4-9-18/h1-2,5-6,14H,3-4,7-13,20H2,(H,21,23)
• InChIKey: FNZHDMAQKWNUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.951018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.6427534
• LogD (pH = 7.4): -0.4021464
• Log P: 1.8036768
• 摩尔折射率: 89.5736 cm^3
• 极化性: 34.879322 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.47
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5