1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 471953
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-21(12-17-6-2-3-7-20-17)13-18(24)23-10-11-26-16-19(25,15-23)14-22-8-4-5-9-22/h2-3,6-7,25H,4-5,8-16H2,1H3
• InChIKey: IGLCOBYBNPKZIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: 4-[N-methyl-N-(pyridin-2-ylmethyl)glycyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3953753
• LogD (pH = 7.4): -2.3110435
• Log P: -0.6037898
• 摩尔折射率: 100.1085 cm^3
• 极化性: 39.332794 Å^3
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -0.47
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 6