4,6-dimethyl-1-{3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 382741
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C18H25N3O2/c1-5-7-16-9-6-8-14(3)21(16)17(22)10-11-20-15(4)12-13(2)19-18(20)23/h5-6,8,12,14,16H,1,7,9-11H2,2-4H3/t14-,16-/m1/s1
• InChIKey: WEKSEHJORHZEGI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}pyrimidin-2-one
• 别名: 1-{3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5314268
• LogD (pH = 7.4): 1.5314281
• Log P: 1.5314281
• 摩尔折射率: 93.782 cm^3
• 极化性: 34.84387 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5