(2S,4S)-4-(3-methoxypropanamido)-N,1-dimethyl-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 469813
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)CCOC)C)N(C(C)C)C
• Canonical SMILES: COCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C14H27N3O3/c1-10(2)17(4)14(19)12-8-11(9-16(12)3)15-13(18)6-7-20-5/h10-12H,6-9H2,1-5H3,(H,15,18)/t11-,12-/m0/s1
• InChIKey: XICMTKCEOMKURA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-methoxypropanamido)-N,1-dimethyl-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-isopropyl-4-(3-methoxypropanamido)-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-isopropyl-4-[(3-methoxypropanoyl)amino]-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.798721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.261397
• LogD (pH = 7.4): -0.8436616
• Log P: -0.6731426
• 摩尔折射率: 77.714 cm^3
• 极化性: 30.446735 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -1.05
• LOG S: -1.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6