1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 742910
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C(=O)CCc2cnccc2)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)CCc1cccnc1
• InChI: InChI=1S/C17H22N2O/c1-13-4-6-15-11-19(12-16(15)9-13)17(20)7-5-14-3-2-8-18-10-14/h2-4,8,10,15-16H,5-7,9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: CJXSAHNLBSCDND-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3aR*,7aS*)-5-methyl-2-[3-(3-pyridinyl)propanoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8289822
• LogD (pH = 7.4): 1.9195719
• Log P: 1.920894
• 摩尔折射率: 80.7079 cm^3
• 极化性: 31.040468 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.23
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3