1-cyclopentyl-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 663271
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(C(=O)O)CN(CC1)C1CCCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC(C1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-19-16-10-13(6-7-20-16)17(23)22-9-8-21(15-4-2-3-5-15)11-14(12-22)18(24)25/h6-7,10,14-15H,2-5,8-9,11-12H2,1H3,(H,19,20)(H,24,25)
• InChIKey: SXIBVCWNAJFOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclopentyl-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-cyclopentyl-4-[2-(methylamino)isonicotinoyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1071713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8068475
• LogD (pH = 7.4): -1.7485132
• Log P: -1.7450631
• 摩尔折射率: 96.5844 cm^3
• 极化性: 36.11612 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.57
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4