7-[(4-fluorophenyl)methyl]-2-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 523473
• 分子式: C24H38FN3O
• 平均质量: 403.5764232
• 单一同位素质量: 403.29989107
• SMILES: N1(CC2(CN(Cc3ccc(F)cc3)CCC2)CC1)CC(CN1CCOCC1)(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C24H38FN3O/c1-23(2,17-26-12-14-29-15-13-26)18-28-11-9-24(20-28)8-3-10-27(19-24)16-21-4-6-22(25)7-5-21/h4-7H,3,8-20H2,1-2H3
• InChIKey: RRUSSVQBGHEXKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[2,2-dimethyl-3-(4-morpholinyl)propyl]-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3504632
• LogD (pH = 7.4): 0.34152058
• Log P: 3.4369059
• 摩尔折射率: 118.317 cm^3
• 极化性: 46.211258 Å^3
• 极化表面积: 18.95 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: 3.99
• LOG S: -0.39
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6