(3aR,6aR)-2-acetyl-5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 644545
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [C@@]12([C@H](CN(c3nc(nc4c3CCCC4)N(C)C)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1nc(nc2c1CCCC2)N(C)C)C(=O)O
• InChI: InChI=1S/C19H27N5O3/c1-12(25)23-8-13-9-24(11-19(13,10-23)17(26)27)16-14-6-4-5-7-15(14)20-18(21-16)22(2)3/h13H,4-11H2,1-3H3,(H,26,27)/t13-,19-/m0/s1
• InChIKey: DPBCSBNTFADHGA-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0492926
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7766641
• LogD (pH = 7.4): -1.154255
• Log P: -0.7986978
• 摩尔折射率: 102.8382 cm^3
• 极化性: 37.887035 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3