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

• ChemBase编号: 736613
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(nc(N2CC(CN3CCCC3)(O)COCC2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCOCC(C1)(O)CN1CCCC1)N1CCCC1
• InChI: InChI=1S/C19H29N5O3/c25-18(23-7-3-4-8-23)16-11-20-12-17(21-16)24-9-10-27-15-19(26,14-24)13-22-5-1-2-6-22/h11-12,26H,1-10,13-15H2
• InChIKey: MMWKQTGWSVKBHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.33

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.266773
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3869386
• LogD (pH = 7.4): -1.8084463
• Log P: -0.17058212
• 摩尔折射率: 103.0138 cm^3
• 极化性: 38.996048 Å^3
• 极化表面积: 82.03 Å^2