1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 837991
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: N1(C(=O)CCc2ccncc2)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CCc1ccncc1
• InChI: InChI=1S/C23H27F2N3O/c24-20-4-1-3-19(22(20)25)15-27-13-2-9-23(16-27)10-14-28(17-23)21(29)6-5-18-7-11-26-12-8-18/h1,3-4,7-8,11-12H,2,5-6,9-10,13-17H2
• InChIKey: UUOXRKASSGGJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-[3-(4-pyridinyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0171508
• LogD (pH = 7.4): 2.7293901
• Log P: 3.0359592
• 摩尔折射率: 109.2523 cm^3
• 极化性: 41.716217 Å^3
• 极化表面积: 36.44 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: 2.6
• LOG S: -3.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5