2-[(3,5-difluorophenyl)methyl]-8-(3-hydroxypropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 561828
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCO)Cc1cc(cc(c1)F)F
• Canonical SMILES: OCCCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-8-14(9-16(20)10-15)12-22-13-18(11-17(22)24)2-5-21(6-3-18)4-1-7-23/h8-10,23H,1-7,11-13H2
• InChIKey: YPZLSLNNCNGHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(3-hydroxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(3-hydroxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(3-hydroxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.218894
• LogD (pH = 7.4): -0.6532543
• Log P: 1.0098789
• 摩尔折射率: 88.7523 cm^3
• 极化性: 33.70377 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.22
• LOG S: -2.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5