4-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 736092
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2c3c(C(=O)N(C3)CCc3ncn(c3)C)ccc2)C[C@H]2[C@@H](C1)NCC2
• Canonical SMILES: Cn1cnc(c1)CCN1Cc2c(C1=O)cccc2C(=O)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C21H25N5O2/c1-24-10-15(23-13-24)6-8-25-11-18-16(20(25)27)3-2-4-17(18)21(28)26-9-14-5-7-22-19(14)12-26/h2-4,10,13-14,19,22H,5-9,11-12H2,1H3/t14-,19+/m0/s1
• InChIKey: ONXKWOXBQXNPEY-IFXJQAMLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 4-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]-2-[2-(1-methylimidazol-4-yl)ethyl]-3H-isoindol-1-one
• 别名: 4-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylcarbonyl]-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.902055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.898357
• LogD (pH = 7.4): -2.8562644
• Log P: 0.058210883
• 摩尔折射率: 106.9733 cm^3
• 极化性: 40.08453 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -1.84
• LOG S: -1.71
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4