(4aS,8aS)-4-methyl-5-phenyl-1,6-bis(propan-2-yl)-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

• ChemBase编号: 181078
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C(C)C)C)c1ccccc1)C(C)C
• Canonical SMILES: CC1NC(=O)N([C@H]2[C@@H]1C(c1ccccc1)N(C(C)C)C(=O)N2)C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-11(2)22-16(14-9-7-6-8-10-14)15-13(5)20-18(24)23(12(3)4)17(15)21-19(22)25/h6-13,15-17H,1-5H3,(H,20,24)(H,21,25)/t13?,15-,16?,17-/m0/s1
• InChIKey: PFWXSCUXNSMURW-PZJKJEQHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4-methyl-5-phenyl-1,6-bis(propan-2-yl)-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione
• IUPAC传统名: (4aS,8aS)-1,6-diisopropyl-4-methyl-5-phenyl-hexahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

登记号

• PubChem SID: 164236988
• PubChem CID: 16395124

理论计算性质

• Acid pKa: 13.485449
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3827841
• LogD (pH = 7.4): 2.382784
• Log P: 2.3827841
• 摩尔折射率: 96.0898 cm^3
• 极化性: 37.501293 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 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