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

• ChemBase编号: 530682
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(=O)C(N2CCCC2)c2cnccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H25N3O/c23-19(22-13-16-6-1-2-7-17(16)14-22)18(21-10-3-4-11-21)15-8-5-9-20-12-15/h1-2,5,8-9,12,16-18H,3-4,6-7,10-11,13-14H2/t16-,17+,18?
• InChIKey: VSLQSGCLAKYQST-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-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: (3aR*,7aS*)-2-[pyridin-3-yl(pyrrolidin-1-yl)acetyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2784869
• LogD (pH = 7.4): 1.3230743
• Log P: 1.6323496
• 摩尔折射率: 92.4309 cm^3
• 极化性: 35.51702 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3