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

• ChemBase编号: 527746
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncccc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ccccn1
• InChI: InChI=1S/C20H21F2N3O/c21-16-5-4-15(11-17(16)22)13-25-14-20(12-19(25)26)6-9-24(10-7-20)18-3-1-2-8-23-18/h1-5,8,11H,6-7,9-10,12-14H2
• InChIKey: LFYDGWXXVUCPND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0232055
• LogD (pH = 7.4): 2.863533
• Log P: 2.9079266
• 摩尔折射率: 96.2497 cm^3
• 极化性: 35.841156 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.9
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3