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

• ChemBase编号: 491665
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: [C@@]12([C@H](CN(c3nc4c(c(n3)C)CCCC4)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)c1nc(C)c2c(n1)CCCC2)C(=O)O
• InChI: InChI=1S/C17H24N4O2/c1-11-13-5-3-4-6-14(13)19-16(18-11)21-8-12-7-20(2)9-17(12,10-21)15(22)23/h12H,3-10H2,1-2H3,(H,22,23)/t12-,17-/m0/s1
• InChIKey: FIGJUOGKVDKJPT-SJCJKPOMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0504065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2099584
• LogD (pH = 7.4): -1.1840867
• Log P: -1.1820347
• 摩尔折射率: 88.4164 cm^3
• 极化性: 33.259212 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.22
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2