1-amino-N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 758605
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(C1(N)CCCC1)NCC1CN(Cc2ncc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)C1(N)CCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-15-5-6-17(21-11-15)14-23-10-7-16(13-23)12-22-18(24)19(20)8-3-4-9-19/h5-6,11,16H,2-4,7-10,12-14,20H2,1H3,(H,22,24)
• InChIKey: JSCWHYDBCHOTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentane-1-carboxamide
• 别名: 1-amino-N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.338117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.479998
• LogD (pH = 7.4): -0.3235359
• Log P: 1.4827645
• 摩尔折射率: 96.3203 cm^3
• 极化性: 37.938076 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -0.77
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6