6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 561547
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: n1(c(CN2CC(=O)N(CC(C2)OCC2CC2)CCCN2C(=O)CCC2)ccc1)c1ncccc1
• Canonical SMILES: O=C1CN(CC(CN1CCCN1CCCC1=O)OCC1CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H35N5O3/c32-25-8-4-12-29(25)13-5-14-30-18-23(34-20-21-9-10-21)17-28(19-26(30)33)16-22-6-3-15-31(22)24-7-1-2-11-27-24/h1-3,6-7,11,15,21,23H,4-5,8-10,12-14,16-20H2
• InChIKey: UHYHJULOWHNRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32225785
• LogD (pH = 7.4): 1.3835617
• Log P: 1.4456857
• 摩尔折射率: 140.8251 cm^3
• 极化性: 50.499657 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -0.94
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 10