1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 621266
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CCN2CCCC2)CC(CN(Cc2occc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCN1CCCC1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O3/c21-15-12-19(14-16-4-3-11-23-16)9-10-20(13-15)17(22)5-8-18-6-1-2-7-18/h3-4,11,15,21H,1-2,5-10,12-14H2
• InChIKey: MKABDGKHOQOCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-2-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2-furylmethyl)-4-(3-pyrrolidin-1-ylpropanoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9955845
• LogD (pH = 7.4): -2.25037
• Log P: -0.047123108
• 摩尔折射率: 88.9448 cm^3
• 极化性: 34.5661 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.04
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5