(2S,4R)-4-amino-N,N-diethyl-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 591185
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1ncccc1C(=O)N1CCCC1)N)CC
• InChI: InChI=1S/C19H29N5O2/c1-3-22(4-2)19(26)16-12-14(20)13-24(16)17-15(8-7-9-21-17)18(25)23-10-5-6-11-23/h7-9,14,16H,3-6,10-13,20H2,1-2H3/t14-,16+/m1/s1
• InChIKey: XRXPVIUSJNWCIB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.455395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.644123
• LogD (pH = 7.4): -1.7895938
• Log P: 0.35704774
• 摩尔折射率: 102.5151 cm^3
• 极化性: 38.633625 Å^3
• 极化表面积: 82.77 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: 4
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.86
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5