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

• ChemBase编号: 334119
• 分子式: C14H27N3O2
• 平均质量: 269.38308
• 单一同位素质量: 269.21032712
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCOCC1)N)CC
• InChI: InChI=1S/C14H27N3O2/c1-3-16(4-2)14(18)13-9-11(15)10-17(13)12-5-7-19-8-6-12/h11-13H,3-10,15H2,1-2H3/t11-,13+/m1/s1
• InChIKey: KTEUIZAMKWTHRI-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(tetrahydro-2H-pyran-4-yl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6068
• LogD (pH = 7.4): -2.7012591
• Log P: -0.65346134
• 摩尔折射率: 75.9227 cm^3
• 极化性: 30.013216 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.32
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4