1-methyl-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 642757
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N[C@@H]1[C@H](CN(C1)CCCSC)C(C)C
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C18H29N3O2S/c1-13(2)15-11-21(9-6-10-24-4)12-16(15)19-17(22)14-7-5-8-20(3)18(14)23/h5,7-8,13,15-16H,6,9-12H2,1-4H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: BERQLBKZMJRGIZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.42814
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9225154
• LogD (pH = 7.4): -0.55202925
• Log P: 1.4305085
• 摩尔折射率: 101.7242 cm^3
• 极化性: 38.94536 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7