(2S,4R)-4-amino-N,N-diethyl-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 727732
• 分子式: C17H33N5O2
• 平均质量: 339.47622
• 单一同位素质量: 339.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)CN1CCN(CCC1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)CN1CCCN(CC1)C)N)CC
• InChI: InChI=1S/C17H33N5O2/c1-4-21(5-2)17(24)15-11-14(18)12-22(15)16(23)13-20-8-6-7-19(3)9-10-20/h14-15H,4-13,18H2,1-3H3/t14-,15+/m1/s1
• InChIKey: FRZDQVFSHMIRJT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-[(4-methyl-1,4-diazepan-1-yl)acetyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.405329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.4965982
• LogD (pH = 7.4): -4.557442
• Log P: -1.5891753
• 摩尔折射率: 96.0629 cm^3
• 极化性: 37.584045 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.45
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 5