3-{2-[6-hydroxy-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 698067
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(CN(Cc2ncccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN1C(=O)CNC1=O)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O4/c22-13-9-19(8-12-3-1-2-4-17-12)5-6-20(10-13)15(24)11-21-14(23)7-18-16(21)25/h1-4,13,22H,5-11H2,(H,18,25)
• InChIKey: YEJQXXIFGJPQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[6-hydroxy-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[6-hydroxy-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[6-hydroxy-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.021923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1315937
• LogD (pH = 7.4): -2.3334837
• Log P: -2.3030944
• 摩尔折射率: 87.5891 cm^3
• 极化性: 34.10439 Å^3
• 极化表面积: 106.08 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: 6
• 质子供体: 2
• Log P: -2.29
• LOG S: 0.21
• 极化表面积: 106.08 Å^2
• 可自由旋转的化学键: 4