(3aR,6aR)-N,2-dimethyl-N-(quinolin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 767688
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [C@@]12(C(=O)N(Cc3cc4c(nc3)cccc4)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-22-11-16-9-20-12-19(16,13-22)18(24)23(2)10-14-7-15-5-3-4-6-17(15)21-8-14/h3-8,16,20H,9-13H2,1-2H3/t16-,19-/m1/s1
• InChIKey: OFUXGLYHQOGCRZ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N,2-dimethyl-N-(quinolin-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N,2-dimethyl-N-(quinolin-3-ylmethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N,2-dimethyl-N-(quinolin-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.0545278
• LogD (pH = 7.4): -3.0082474
• Log P: 0.5865259
• 摩尔折射率: 94.5125 cm^3
• 极化性: 38.188854 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.41
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3