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

• ChemBase编号: 701748
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(N2C[C@]3([C@@H](C2)CNC3)C(=O)O)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: OC(=O)[C@]12CNC[C@@H]2CN(C1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H25N5O2/c1-21(2)16-19-13-6-4-3-5-12(13)14(20-16)22-8-11-7-18-9-17(11,10-22)15(23)24/h11,18H,3-10H2,1-2H3,(H,23,24)/t11-,17-/m1/s1
• InChIKey: ITCLXPPEFFQAFI-PIGZYNQJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1937463
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2540374
• LogD (pH = 7.4): -0.9475416
• Log P: -0.7427246
• 摩尔折射率: 93.2723 cm^3
• 极化性: 34.48395 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 2.3
• LOG S: -5.65
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3