2-{[(3aS,6aS)-5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 745180
• 分子式: C21H30ClN5
• 平均质量: 387.9494
• 单一同位素质量: 387.21897367
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C[C@H]2[C@H](N(Cc3nc(ccc3)C)CC2)C1
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1C[C@@H]2[C@H](C1)CCN2Cc1cccc(n1)C)Cl
• InChI: InChI=1S/C21H30ClN5/c1-3-4-8-20-24-18(21(22)25-20)13-26-11-16-9-10-27(19(16)14-26)12-17-7-5-6-15(2)23-17/h5-7,16,19H,3-4,8-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
• InChIKey: MXNNKXYOMJWNAP-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aS,6aS)-5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-octahydropyrrolo[2,3-c]pyrrol-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[(3aS,6aS)-5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl}-6-methylpyridine
• 别名: (3aS,6aS)-5-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 10.320107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.012641015
• LogD (pH = 7.4): 1.9206978
• Log P: 2.6017175
• 摩尔折射率: 109.9043 cm^3
• 极化性: 43.112404 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -1.62
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7