3-[(3R,4S)-4-(dimethylamino)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 618298
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H29N3O4/c1-12(2)15-7-6-14(18(25)20-15)19(26)22-10-9-16(21(3)4)13(11-22)5-8-17(23)24/h6-7,12-13,16H,5,8-11H2,1-4H3,(H,20,25)(H,23,24)/t13-,16+/m1/s1
• InChIKey: SOMALXBJCOCJAZ-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• LogD (pH = 7.4): -2.322859
• Log P: -2.3223562
• 摩尔折射率: 101.2848 cm^3
• 极化性: 38.268364 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.0692782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3345432

Provided by Chembridge

• Log P: 0.12
• LOG S: -3.26
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2