methyl 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

• ChemBase编号: 404821
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(CN(c2c(C(=O)OC)cccn2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: COC(=O)c1cccnc1N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H27N3O3/c1-13(2)16-12-21(10-8-17(23)22(16)11-14-6-7-14)18-15(19(24)25-3)5-4-9-20-18/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3
• InChIKey: YPVIGSYNXMBUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6583574
• LogD (pH = 7.4): 2.7290933
• Log P: 2.73008
• 摩尔折射率: 96.4555 cm^3
• 极化性: 36.857048 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6