(2S)-N-[(2-chlorophenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide

• ChemBase编号: 205239
• 分子式: C25H25ClN4O4
• 平均质量: 480.9434
• 单一同位素质量: 480.15643298
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1c(Cl)cccc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCc1ccccc1Cl)C
• InChI: InChI=1S/C25H25ClN4O4/c1-14(22(31)27-13-15-6-4-5-7-19(15)26)30-23(32)25(2)21-17(10-11-29(25)24(30)33)18-12-16(34-3)8-9-20(18)28-21/h4-9,12,14,28H,10-11,13H2,1-3H3,(H,27,31)/t14-,25-/m0/s1
• InChIKey: LOAJOQRRLHJNAE-SXBQZSJRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-chlorophenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide
• IUPAC传统名: (2S)-N-[(2-chlorophenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide

登记号

• PubChem SID: 164261149
• PubChem CID: 16401322

理论计算性质

• Acid pKa: 14.3705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0593061
• LogD (pH = 7.4): 3.0593061
• Log P: 3.0593061
• 摩尔折射率: 127.3623 cm^3
• 极化性: 50.098335 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds