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

• ChemBase编号: 635079
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: [C@@]12([C@H](CN(c3nc(nc4c3CCCC4)N(C)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)c1nc(nc2c1CCCC2)N(C)C)C(=O)O
• InChI: InChI=1S/C18H27N5O2/c1-21(2)17-19-14-7-5-4-6-13(14)15(20-17)23-9-12-8-22(3)10-18(12,11-23)16(24)25/h12H,4-11H2,1-3H3,(H,24,25)/t12-,18-/m0/s1
• InChIKey: KNMVXLIMHRFPSC-SGTLLEGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2128983
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.067118
• LogD (pH = 7.4): -0.78500634
• Log P: -0.6658832
• 摩尔折射率: 98.567 cm^3
• 极化性: 36.318527 Å^3
• 极化表面积: 72.8 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: 2.7
• LOG S: -6.09
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3