2-{[3-(morpholin-4-yl)phenyl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 486884
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(C(=O)N(CCC2)CCC)CN(Cc2cc(N3CCOCC3)ccc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c1-2-9-25-10-4-7-22(21(25)26)8-11-23(18-22)17-19-5-3-6-20(16-19)24-12-14-27-15-13-24/h3,5-6,16H,2,4,7-15,17-18H2,1H3
• InChIKey: MNOXELVWYKEIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(morpholin-4-yl)phenyl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(morpholin-4-yl)phenyl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-morpholin-4-ylbenzyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7887221
• LogD (pH = 7.4): 0.34859627
• Log P: 2.6354253
• 摩尔折射率: 109.9893 cm^3
• 极化性: 42.17038 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5