6-methyl-3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 523846
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)c1cnc2n(c1=O)c(C)ccc2)CC=C)C
• InChI: InChI=1S/C22H25N3O2/c1-5-8-17-12-15(3)13-18(9-6-2)25(17)22(27)19-14-23-20-11-7-10-16(4)24(20)21(19)26/h5-7,10-12,14,17-18H,1-2,8-9,13H2,3-4H3/t17-,18-/m0/s1
• InChIKey: MEDSNBIACVWKAX-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0148592
• LogD (pH = 7.4): 3.0148609
• Log P: 3.014861
• 摩尔折射率: 111.0005 cm^3
• 极化性: 40.760193 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: 2.48
• LOG S: -3.96
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 5