2-[(3,5-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 548454
• 分子式: C19H21F2N3OS
• 平均质量: 377.4513464
• 单一同位素质量: 377.13733975
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nccs1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C19H21F2N3OS/c20-15-7-14(8-16(21)9-15)11-24-13-19(10-18(24)25)1-4-23(5-2-19)12-17-22-3-6-26-17/h3,6-9H,1-2,4-5,10-13H2
• InChIKey: ASLUORBEJMLTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(1,3-thiazol-2-ylmethyl)-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): 0.3118016
• LogD (pH = 7.4): 1.8488433
• Log P: 2.0964534
• 摩尔折射率: 96.7426 cm^3
• 极化性: 36.79267 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4