N-cyclopentyl-4-oxo-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butanamide

• ChemBase编号: 789096
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c25-19(22-17-6-1-2-7-17)9-10-20(26)24-13-5-12-23(14-15-24)16-18-8-3-4-11-21-18/h3-4,8,11,17H,1-2,5-7,9-10,12-16H2,(H,22,25)
• InChIKey: HGPSCRUEVOYGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butanamide
• 别名: N-cyclopentyl-4-oxo-4-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.767934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70497906
• LogD (pH = 7.4): 0.4315244
• Log P: 0.5087138
• 摩尔折射率: 101.1337 cm^3
• 极化性: 39.53759 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.4
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6