5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 714363
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H21N3O2/c1-9-13(10(2)17-15(20)16-9)14(19)18-7-11-5-3-4-6-12(11)8-18/h3-4,9,11-12H,5-8H2,1-2H3,(H2,16,17,20)/t9?,11-,12+
• InChIKey: ZGSAZLZUTZRZJV-CLYYMRHHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4,6-dimethyl-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-4,6-dimethyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-4,6-dimethyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.754926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.023757672
• LogD (pH = 7.4): -0.023757467
• Log P: -0.023755744
• 摩尔折射率: 78.6684 cm^3
• 极化性: 29.254324 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1