2-methoxy-1-{4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 504144
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-26-15-17(24)21-10-5-11-23(13-12-21)19(25)18(22-8-2-3-9-22)16-6-4-7-20-14-16/h4,6-7,14,18H,2-3,5,8-13,15H2,1H3
• InChIKey: YEUQUTVTNOQKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-4-[3-pyridinyl(1-pyrrolidinyl)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.518032
• LogD (pH = 7.4): -0.91638476
• Log P: -0.60703117
• 摩尔折射率: 99.0704 cm^3
• 极化性: 38.402122 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.85
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5