4-[3-(benzyloxy)azetidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 791984
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)CC(C1)OCc1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c25-20-10-17(11-23(20)12-18-8-4-5-9-22-18)21(26)24-13-19(14-24)27-15-16-6-2-1-3-7-16/h1-9,17,19H,10-15H2
• InChIKey: UDKZHEJNLCNIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(benzyloxy)azetidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[3-(benzyloxy)-1-azetidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7994543
• LogD (pH = 7.4): 0.81691307
• Log P: 0.8171406
• 摩尔折射率: 100.1469 cm^3
• 极化性: 39.089745 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.18
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6