2-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 445761
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C(C)C
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ncccc1C(=O)N)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-11(2)13-9-22(16-12(15(19)23)7-6-8-20-16)10-14(13)21-17(24)18(3,4)25-5/h6-8,11,13-14H,9-10H2,1-5H3,(H2,19,23)(H,21,24)/t13-,14+/m1/s1
• InChIKey: CFNUSRSSUZLOID-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(2-methoxy-2-methylpropanamido)-4-(propan-2-yl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4R)-3-isopropyl-4-(2-methoxy-2-methylpropanamido)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: 2-{(3S*,4R*)-3-isopropyl-4-[(2-methoxy-2-methylpropanoyl)amino]-1-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.437584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.172613
• LogD (pH = 7.4): 1.3149185
• Log P: 1.3170997
• 摩尔折射率: 96.9084 cm^3
• 极化性: 36.703796 Å^3
• 极化表面积: 97.55 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: 1.39
• LOG S: -2.93
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6