N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 782058
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C1(=C(OCCO1)C)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C17H26N2O4/c1-12-16(23-8-7-22-12)17(21)18-14-9-15(20)19(11-14)10-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H,18,21)
• InChIKey: VEZUMSHNHWJSDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.521476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32501063
• LogD (pH = 7.4): 0.32501048
• Log P: 0.32501078
• 摩尔折射率: 87.1537 cm^3
• 极化性: 33.45799 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.98
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4