4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 679212
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C17H21N3O3/c1-3-12-6-11(7-16(21)19-12)17(22)20-8-13(14(18)9-20)15-5-4-10(2)23-15/h4-7,13-14H,3,8-9,18H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: BJYODANCZUXCNP-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-6-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
• 别名: 4-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]carbonyl}-6-ethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.940695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.879028
• LogD (pH = 7.4): -1.4087143
• Log P: -0.05375436
• 摩尔折射率: 88.3648 cm^3
• 极化性: 33.07674 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.06
• 极化表面积: 92.33 Å^2
• 可自由旋转的化学键: 3