8-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 494760
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(ccc(c1)OC)F)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)Cc2cc(OC)ccc2F)CCC1=O
• InChI: InChI=1S/C20H29FN2O3/c1-26-17-4-5-18(21)16(12-17)13-22-9-2-7-20(14-22)8-6-19(25)23(15-20)10-3-11-24/h4-5,12,24H,2-3,6-11,13-15H2,1H3
• InChIKey: BAMXWDLGEBHQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-fluoro-5-methoxyphenyl)methyl]-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-fluoro-5-methoxybenzyl)-2-(3-hydroxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9790332
• LogD (pH = 7.4): 0.7545494
• Log P: 1.3099818
• 摩尔折射率: 99.4461 cm^3
• 极化性: 38.356853 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.71
• LOG S: -3.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6