(3aR,6aR)-2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 557496
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H28N4O/c1-22-12-17-10-20-13-19(17,14-22)18(24)21-7-9-23-8-6-15-4-2-3-5-16(15)11-23/h2-5,17,20H,6-14H2,1H3,(H,21,24)/t17-,19-/m1/s1
• InChIKey: SQVOWTVUFONVCN-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.869681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.414598
• LogD (pH = 7.4): -3.7244108
• Log P: 0.26372826
• 摩尔折射率: 97.0232 cm^3
• 极化性: 37.79524 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.66
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4