2-{[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]amino}pyridine-3-carboxamide

• ChemBase编号: 746401
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c(C(=O)N)cccn1)N[C@@H]1[C@H](CN(C1)CCN1C(=O)CCC1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncccc1C(=O)N)CCN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-2-5-14-12-23(10-11-24-9-4-7-17(24)25)13-16(14)22-19-15(18(20)26)6-3-8-21-19/h3,6,8,14,16H,2,4-5,7,9-13H2,1H3,(H2,20,26)(H,21,22)/t14-,16-/m0/s1
• InChIKey: CRMYVFNQEPMBFU-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]amino}pyridine-3-carboxamide
• IUPAC传统名: 2-{[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-propylpyrrolidin-3-yl]amino}pyridine-3-carboxamide
• 别名: 2-({(3R*,4S*)-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-4-propyl-3-pyrrolidinyl}amino)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.780625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7150551
• LogD (pH = 7.4): 0.061150923
• Log P: 1.1312984
• 摩尔折射率: 102.8765 cm^3
• 极化性: 38.634945 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8