N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 396732
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(Cc2c(nccc2)N)C[C@@H]([C@@H](NC(=O)CCO)C1)C(C)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cccnc1N
• InChI: InChI=1S/C16H26N4O2/c1-11(2)13-9-20(8-12-4-3-6-18-16(12)17)10-14(13)19-15(22)5-7-21/h3-4,6,11,13-14,21H,5,7-10H2,1-2H3,(H2,17,18)(H,19,22)/t13-,14+/m1/s1
• InChIKey: CPPGYUGTNDLESH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-3-pyridinyl)methyl]-4-isopropyl-3-pyrrolidinyl}-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.345495
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.586468
• LogD (pH = 7.4): -0.7708544
• Log P: 0.063242406
• 摩尔折射率: 87.3855 cm^3
• 极化性: 33.453568 Å^3
• 极化表面积: 91.48 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: 3
• Log P: -0.54
• LOG S: -2.28
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 6