4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 548652
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C1(C(=O)N2CCN(c3ccccc3)CCC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21-15-19(17-26(21)16-18-7-9-23-10-8-18)22(28)25-12-4-11-24(13-14-25)20-5-2-1-3-6-20/h1-3,5-10,19H,4,11-17H2
• InChIKey: LPWYBBKRLKBFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1-(4-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.77495384
• LogD (pH = 7.4): 0.9653501
• Log P: 0.9681285
• 摩尔折射率: 108.7258 cm^3
• 极化性: 41.377724 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.35
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4