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

• ChemBase编号: 610663
• 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)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C21H23N3O3/c1-15-5-4-7-18(9-15)27-19-13-24(14-19)21(26)16-10-20(25)23(11-16)12-17-6-2-3-8-22-17/h2-9,16,19H,10-14H2,1H3
• InChIKey: ZOKMTQYDGIHJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[3-(3-methylphenoxy)-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): 1.2794276
• LogD (pH = 7.4): 1.2968864
• Log P: 1.297114
• 摩尔折射率: 100.0842 cm^3
• 极化性: 39.0029 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.34
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5