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

• ChemBase编号: 474068
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1[C@H](C=CC[C@@H]1CC=C)CCCC
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)CCn1c(C)cc(nc1=O)C)CCCC
• InChI: InChI=1S/C21H31N3O2/c1-5-7-10-19-12-8-11-18(9-6-2)24(19)20(25)13-14-23-17(4)15-16(3)22-21(23)26/h6,8,12,15,18-19H,2,5,7,9-11,13-14H2,1,3-4H3/t18-,19-/m0/s1
• InChIKey: HHTQUCVQFRVBJQ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{3-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{3-[(2S*,6S*)-2-allyl-6-butyl-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): 2.9430861
• LogD (pH = 7.4): 2.9430878
• Log P: 2.9430878
• 摩尔折射率: 107.508 cm^3
• 极化性: 40.368774 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.86
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8