6-(pyrrolidin-1-ylmethyl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 345089
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(N2CC(CN3CCCC3)(O)COCC2)nccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCOCC(C1)(O)CN1CCCC1)N1CCCC1
• InChI: InChI=1S/C20H30N4O3/c25-19(23-10-3-4-11-23)17-6-5-7-21-18(17)24-12-13-27-16-20(26,15-24)14-22-8-1-2-9-22/h5-7,26H,1-4,8-16H2
• InChIKey: UXZRKJKPPLLCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1,4-oxazepan-6-ol
• 别名: 4-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.266846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6485052
• LogD (pH = 7.4): -1.0038078
• Log P: 0.66124
• 摩尔折射率: 105.5427 cm^3
• 极化性: 39.858368 Å^3
• 极化表面积: 69.14 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: 1
• Log P: -0.39
• LOG S: -2.74
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4