2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 578301
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(c2c(C(=O)N)cccn2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H22N4O2/c1-12-5-7-14(8-6-12)16-10-23(11-17(16)22-13(2)24)19-15(18(20)25)4-3-9-21-19/h3-9,16-17H,10-11H2,1-2H3,(H2,20,25)(H,22,24)/t16-,17+/m0/s1
• InChIKey: SDDRXINMRYWXAH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.733214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2617731
• LogD (pH = 7.4): 1.4031644
• Log P: 1.4053286
• 摩尔折射率: 97.2344 cm^3
• 极化性: 36.294422 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.46
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4