(2S,4R)-4-amino-N,N-diethyl-1-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 459176
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2CCCc2[nH]c1=O)N)CC
• InChI: InChI=1S/C18H26N4O3/c1-3-21(4-2)18(25)15-9-12(19)10-22(15)17(24)13-8-11-6-5-7-14(11)20-16(13)23/h8,12,15H,3-7,9-10,19H2,1-2H3,(H,20,23)/t12-,15+/m1/s1
• InChIKey: BTSJIFVAFUVWFU-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-{2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-{2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.969778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9955406
• LogD (pH = 7.4): -2.7929037
• Log P: -1.1523002
• 摩尔折射率: 96.0172 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 95.74 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: 2
• Log P: -1.23
• LOG S: -1.99
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 4