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

• ChemBase编号: 439685
• 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(c1cc(ncc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ccnc(c1)C
• InChI: InChI=1S/C21H24ClN3O/c1-16-12-19(6-9-23-16)24-10-7-21(8-11-24)13-20(26)25(15-21)14-17-2-4-18(22)5-3-17/h2-6,9,12H,7-8,10-11,13-15H2,1H3
• InChIKey: MIUUTIQVYJTQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(2-methyl-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): 1.3154981
• LogD (pH = 7.4): 1.5082928
• Log P: 2.76348
• 摩尔折射率: 104.8997 cm^3
• 极化性: 40.107082 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: 3.42
• LOG S: -4.82
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3