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

• ChemBase编号: 364272
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC2CC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)CC1CC1)F
• InChI: InChI=1S/C20H27FN2O2/c1-25-17-5-6-18(21)16(11-17)13-23-9-2-7-20(19(23)24)8-10-22(14-20)12-15-3-4-15/h5-6,11,15H,2-4,7-10,12-14H2,1H3
• InChIKey: OQNVEHSZXHBBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylmethyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8506494
• LogD (pH = 7.4): -0.21900918
• Log P: 2.6321595
• 摩尔折射率: 95.8352 cm^3
• 极化性: 36.993023 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.87
• LOG S: -2.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4