methyl (2S,3S)-3-methyl-2-({1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-[(prop-2-en-1-yl)carbamoyl]-1,4-dihydropyridin-3-yl}formamido)pentanoate

• ChemBase编号: 440721
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• InChI: InChI=1S/C23H29N3O6/c1-6-10-24-21(28)17-12-26(11-16-9-8-15(4)32-16)13-18(20(17)27)22(29)25-19(14(3)7-2)23(30)31-5/h6,8-9,12-14,19H,1,7,10-11H2,2-5H3,(H,24,28)(H,25,29)/t14-,19-/m0/s1
• InChIKey: KRDDWLNMXWRCHK-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-3-methyl-2-({1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-[(prop-2-en-1-yl)carbamoyl]-1,4-dihydropyridin-3-yl}formamido)pentanoate
• IUPAC传统名: methyl (2S,3S)-3-methyl-2-({1-[(5-methylfuran-2-yl)methyl]-4-oxo-5-[(prop-2-en-1-yl)carbamoyl]pyridin-3-yl}formamido)pentanoate
• 别名: methyl N-({5-[(allylamino)carbonyl]-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 11.970275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9049885
• LogD (pH = 7.4): 1.9049788
• Log P: 1.9049891
• 摩尔折射率: 118.7576 cm^3
• 极化性: 45.111866 Å^3
• 极化表面积: 117.95 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.11
• LOG S: -5.97
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 9