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

• ChemBase编号: 438293
• 分子式: C21H24ClN3O
• 平均质量: 369.88776
• 单一同位素质量: 369.16079008
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncccc1C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ncccc1C
• InChI: InChI=1S/C21H24ClN3O/c1-16-3-2-10-23-20(16)24-11-8-21(9-12-24)13-19(26)25(15-21)14-17-4-6-18(22)7-5-17/h2-7,10H,8-9,11-15H2,1H3
• InChIKey: BXGBGAMIHIVGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(3-methylpyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(3-methylpyridin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(3-methylpyridin-2-yl)-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): 2.5678387
• LogD (pH = 7.4): 3.618882
• Log P: 3.7399886
• 摩尔折射率: 105.6629 cm^3
• 极化性: 40.111317 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: 3.49
• LOG S: -4.88
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3