4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 641203
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C16H17N3O2/c20-15-13-4-2-1-3-12(13)14(7-18-15)16(21)19-8-10-5-17-6-11(10)9-19/h1-4,7,10-11,17H,5-6,8-9H2,(H,18,20)/t10-,11+
• InChIKey: QCMPHJMFQRKSJX-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.72389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5948431
• LogD (pH = 7.4): -3.4801116
• Log P: -0.82188565
• 摩尔折射率: 79.3654 cm^3
• 极化性: 30.111355 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.41
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1