7-(cyclopropylmethyl)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 627796
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2c(cc(c(c2)OC)OC)F)CC1
• Canonical SMILES: COc1cc(CN2CCC3(C2)CCCN(C3=O)CC2CC2)c(cc1OC)F
• InChI: InChI=1S/C21H29FN2O3/c1-26-18-10-16(17(22)11-19(18)27-2)13-23-9-7-21(14-23)6-3-8-24(20(21)25)12-15-4-5-15/h10-11,15H,3-9,12-14H2,1-2H3
• InChIKey: FJDLPTYPISLIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(2-fluoro-4,5-dimethoxybenzyl)-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): -0.2497493
• LogD (pH = 7.4): 1.5215994
• Log P: 2.4744883
• 摩尔折射率: 102.2984 cm^3
• 极化性: 39.52871 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.69
• LOG S: -4.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6