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

• ChemBase编号: 643947
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H25N3O2/c23-19(22-13-16-4-1-2-5-17(16)14-22)18(15-6-3-7-20-12-15)21-8-10-24-11-9-21/h1-3,6-7,12,16-18H,4-5,8-11,13-14H2/t16-,17+,18?
• InChIKey: DXQLKUYEUJAUQK-JWTNVVGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: (3aR*,7aS*)-2-[morpholin-4-yl(pyridin-3-yl)acetyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84900254
• LogD (pH = 7.4): 1.0056528
• Log P: 1.0080518
• 摩尔折射率: 93.9644 cm^3
• 极化性: 36.205128 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3