N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 659493
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(Cc2c(nccc2)N)C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cccnc1N
• InChI: InChI=1S/C18H28N4O/c1-2-5-14-10-22(11-15-8-4-9-20-17(15)19)12-16(14)21-18(23)13-6-3-7-13/h4,8-9,13-14,16H,2-3,5-7,10-12H2,1H3,(H2,19,20)(H,21,23)/t14-,16-/m0/s1
• InChIKey: SULFQPCKBWPLLL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.6349325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43952817
• LogD (pH = 7.4): 1.3625566
• Log P: 2.025392
• 摩尔折射率: 93.0365 cm^3
• 极化性: 35.783615 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.81
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6