1-cyclopentyl-4-[2-(morpholin-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 709593
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: C1(C(=O)O)CN(CCN(C1)CCN1CCOCC1)C1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCN2CCOCC2)CCN(C1)C1CCCC1
• InChI: InChI=1S/C17H31N3O3/c21-17(22)15-13-19(6-5-18-9-11-23-12-10-18)7-8-20(14-15)16-3-1-2-4-16/h15-16H,1-14H2,(H,21,22)
• InChIKey: DMOQZEILUYUJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(morpholin-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclopentyl-4-[2-(morpholin-4-yl)ethyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-cyclopentyl-4-(2-morpholin-4-ylethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.7012415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1677885
• LogD (pH = 7.4): -1.9631584
• Log P: -1.8890003
• 摩尔折射率: 90.3859 cm^3
• 极化性: 35.64472 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.31
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5