4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 492549
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H23N3O2/c23-18-9-16(12-21(18)13-17-7-3-4-8-20-17)19(24)22-10-14-5-1-2-6-15(14)11-22/h1-4,7-8,14-16H,5-6,9-13H2/t14-,15+,16?
• InChIKey: BPNMHZQTAREYFN-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43294695
• LogD (pH = 7.4): 0.4504062
• Log P: 0.45063373
• 摩尔折射率: 91.7902 cm^3
• 极化性: 35.200943 Å^3
• 极化表面积: 53.51 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: 0.87
• LOG S: -1.02
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3