propan-2-yl 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 198849
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)OC(C)C)Cc2c[nH]c3c2cccc3)C1=O)C)C
• Canonical SMILES: CC(OC(=O)C(Cc1c[nH]c2c1cccc2)NC=C1C(=O)N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C21H24N4O5/c1-12(2)30-20(28)17(9-13-10-22-16-8-6-5-7-14(13)16)23-11-15-18(26)24(3)21(29)25(4)19(15)27/h5-8,10-12,17,22-23H,9H2,1-4H3
• InChIKey: MZTPBYQORQYVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: isopropyl 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164254759
• PubChem CID: 5801842

理论计算性质

• Acid pKa: 16.145443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5537167
• LogD (pH = 7.4): 1.5537167
• Log P: 1.5537167
• 摩尔折射率: 108.7764 cm^3
• 极化性: 42.91291 Å^3
• 极化表面积: 111.81 Å^2
• 可自由旋转的化学键: 7
• 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