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

• ChemBase编号: 682012
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(Cc2c(nccc2)N)C[C@H](NC(=O)C(OC)(C)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(OC)(C)C)Cc1cccnc1N
• InChI: InChI=1S/C18H30N4O2/c1-5-7-13-10-22(11-14-8-6-9-20-16(14)19)12-15(13)21-17(23)18(2,3)24-4/h6,8-9,13,15H,5,7,10-12H2,1-4H3,(H2,19,20)(H,21,23)/t13-,15-/m0/s1
• InChIKey: XDQYGUIOOYGLDB-ZFWWWQNUSA-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]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.073809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69980055
• LogD (pH = 7.4): 1.0786066
• Log P: 1.6284359
• 摩尔折射率: 96.6969 cm^3
• 极化性: 37.205402 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.6
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7