2-(cyclopropylmethyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 437139
• 分子式: C19H25FN2O
• 平均质量: 316.4130032
• 单一同位素质量: 316.19509165
• SMILES: C12(C(=O)N(Cc3c(F)cccc3)CCC2)CN(CC2CC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)CC1CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN2O/c20-17-5-2-1-4-16(17)13-22-10-3-8-19(18(22)23)9-11-21(14-19)12-15-6-7-15/h1-2,4-5,15H,3,6-14H2
• InChIKey: MDFUCINAMKFCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(cyclopropylmethyl)-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6934165
• LogD (pH = 7.4): -0.06952371
• Log P: 2.789831
• 摩尔折射率: 89.372 cm^3
• 极化性: 34.46525 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4