(3aR,7aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 517778
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2c3c(onc3C)nc(c2)C)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H21N3O2/c1-10-4-5-13-8-21(9-14(13)6-10)18(22)15-7-11(2)19-17-16(15)12(3)20-23-17/h4,7,13-14H,5-6,8-9H2,1-3H3/t13-,14+/m1/s1
• InChIKey: QLNVMOGUXYKLNP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: 3,6-dimethyl-4-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5097839
• LogD (pH = 7.4): 1.5097857
• Log P: 1.5097857
• 摩尔折射率: 88.9608 cm^3
• 极化性: 33.51719 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 1