8-(4-aminocyclohexyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 391013
• 分子式: C21H29F2N3O
• 平均质量: 377.4712664
• 单一同位素质量: 377.227869
• SMILES: N1(C(=O)CC2(C1)CCN(C1CCC(N)CC1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: NC1CCC(CC1)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H29F2N3O/c22-16-9-15(10-17(23)11-16)13-26-14-21(12-20(26)27)5-7-25(8-6-21)19-3-1-18(24)2-4-19/h9-11,18-19H,1-8,12-14,24H2
• InChIKey: HUKCDUUQZAHJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-aminocyclohexyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-aminocyclohexyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-aminocyclohexyl)-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.5489135
• LogD (pH = 7.4): -3.417558
• Log P: 1.9456913
• 摩尔折射率: 101.9358 cm^3
• 极化性: 39.356533 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3