N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 522685
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(=O)cc(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CC(=O)N)ccn1C
• Canonical SMILES: NC(=O)CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C16H22N4O3/c1-19-5-4-11(6-15(19)22)16(23)18-13-8-20(9-14(17)21)7-12(13)10-2-3-10/h4-6,10,12-13H,2-3,7-9H2,1H3,(H2,17,21)(H,18,23)/t12-,13+/m1/s1
• InChIKey: XHUKRBIBZKEHIL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-1-methyl-2-oxo-1,2-dihydro-4-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.258641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2531633
• LogD (pH = 7.4): -1.746738
• Log P: -1.5226022
• 摩尔折射率: 85.9164 cm^3
• 极化性: 32.72395 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.56
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 5