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

• ChemBase编号: 526612
• 分子式: C20H21ClFN3O
• 平均质量: 373.8516432
• 单一同位素质量: 373.13571821
• SMILES: N1(C(=O)CC2(C1)CCN(c1c(F)cncc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ccncc1F
• InChI: InChI=1S/C20H21ClFN3O/c21-16-3-1-15(2-4-16)13-25-14-20(11-19(25)26)6-9-24(10-7-20)18-5-8-23-12-17(18)22/h1-5,8,12H,6-7,9-11,13-14H2
• InChIKey: TWUZEKNBGYUNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(3-fluoropyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(3-fluoropyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(3-fluoro-4-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): 2.095307
• LogD (pH = 7.4): 2.7399378
• Log P: 2.7748117
• 摩尔折射率: 100.5246 cm^3
• 极化性: 38.03157 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: 3.31
• LOG S: -4.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3