4-(cyclopropylmethyl)-1-(1,3-dihydroxypropan-2-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 411380
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(CN(CCC1=O)C(CO)CO)C(C)C)CC1CC1
• Canonical SMILES: OCC(N1CCC(=O)N(C(C1)C(C)C)CC1CC1)CO
• InChI: InChI=1S/C15H28N2O3/c1-11(2)14-8-16(13(9-18)10-19)6-5-15(20)17(14)7-12-3-4-12/h11-14,18-19H,3-10H2,1-2H3
• InChIKey: OFGHJEQYMXOBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(1,3-dihydroxypropan-2-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(1,3-dihydroxypropan-2-yl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.738294
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4043155
• LogD (pH = 7.4): -0.63334554
• Log P: 0.13826065
• 摩尔折射率: 78.0299 cm^3
• 极化性: 30.88656 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.8
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6