(2S,4R)-4-amino-N,N-diethyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 591364
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)C1(CC1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1(C)CC1)N)CC
• InChI: InChI=1S/C14H25N3O2/c1-4-16(5-2)12(18)11-8-10(15)9-17(11)13(19)14(3)6-7-14/h10-11H,4-9,15H2,1-3H3/t10-,11+/m1/s1
• InChIKey: SEELZSGTPBTKEM-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(1-methylcyclopropanecarbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-[(1-methylcyclopropyl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.406382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9916523
• LogD (pH = 7.4): -1.7898514
• Log P: -0.05194259
• 摩尔折射率: 73.6186 cm^3
• 极化性: 29.011415 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.31
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4