N-[(3R,5S)-5-(diethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 816964
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cnccc2)C1)CCCSC)C(=O)N(CC)CC
• Canonical SMILES: CSCCCN1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H30N4O2S/c1-4-22(5-2)19(25)17-12-16(14-23(17)10-7-11-26-3)21-18(24)15-8-6-9-20-13-15/h6,8-9,13,16-17H,4-5,7,10-12,14H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: BOQICWNLXHOPGW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-[3-(methylthio)propyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.930044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1062336
• LogD (pH = 7.4): 0.51714826
• Log P: 0.8489375
• 摩尔折射率: 107.2419 cm^3
• 极化性: 41.274258 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.87
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9