(1S,4R)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 340562
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: [C@]12(OC(=O)[C@@](C1(C)C)(CC2)C)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)[C@@]12CC[C@](C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C18H25N3O4/c1-11-10-12(2)21(15(24)20-11)9-8-19-13(22)18-7-6-17(5,14(23)25-18)16(18,3)4/h10H,6-9H2,1-5H3,(H,19,22)/t17-,18+/m0/s1
• InChIKey: QQQSMZQEAVXOJK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: (1S,4R)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• 别名: (1S*,4R*)-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.98727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0090846
• LogD (pH = 7.4): 1.0090848
• Log P: 1.0090848
• 摩尔折射率: 91.9383 cm^3
• 极化性: 35.42416 Å^3
• 极化表面积: 88.07 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: 0.77
• LOG S: -2.88
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 4