2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 670172
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]2[C@H](C1)CC=CC2)C
• Canonical SMILES: Cc1c(=O)c(C)c[nH]c1CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H22N2O/c1-11-7-17-15(12(2)16(11)19)10-18-8-13-5-3-4-6-14(13)9-18/h3-4,7,13-14H,5-6,8-10H2,1-2H3,(H,17,19)/t13-,14+
• InChIKey: BYFIPHIVWRDHNP-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0776445
• LogD (pH = 7.4): 0.5113283
• Log P: 2.1279948
• 摩尔折射率: 80.4208 cm^3
• 极化性: 30.032036 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.27
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2