1-ethyl-4-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperazin-2-one

• ChemBase编号: 707549
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(=O)N(CC1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCN1CCN(CC1=O)C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H25N5O3/c1-3-22-8-9-23(12-17(22)26)18(27)13-4-5-16-15(10-13)20-19(21(16)2)24-7-6-14(25)11-24/h4-5,10,14,25H,3,6-9,11-12H2,1-2H3/t14-/m0/s1
• InChIKey: QGNLPPJSIPQRMG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carbonyl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carbonyl}piperazin-2-one
• 别名: 1-ethyl-4-({2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazol-5-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.827425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.018803703
• LogD (pH = 7.4): 0.13288231
• Log P: 0.13524204
• 摩尔折射率: 101.9776 cm^3
• 极化性: 39.17562 Å^3
• 极化表面积: 81.91 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: -1.25
• LOG S: -2.15
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3