1-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 704534
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(CN(C(=O)CCn2c(=O)cccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)18-15-23(12-5-11-22(18)14-17-7-8-17)20(25)9-13-21-10-4-3-6-19(21)24/h3-4,6,10,16-18H,5,7-9,11-15H2,1-2H3
• InChIKey: JKGNISNNTOABRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}pyridin-2-one
• 别名: 1-{3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-oxopropyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8290449
• LogD (pH = 7.4): -0.6582063
• Log P: 1.5876703
• 摩尔折射率: 101.6135 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.57
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 6