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

• ChemBase编号: 828661
• 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(Cc1ccncc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C21H24ClN3O/c22-19-3-1-17(2-4-19)15-25-16-21(13-20(25)26)7-11-24(12-8-21)14-18-5-9-23-10-6-18/h1-6,9-10H,7-8,11-16H2
• InChIKey: KQAKWIHFLGMSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(pyridin-4-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): -0.38230914
• LogD (pH = 7.4): 1.3767133
• Log P: 2.4654627
• 摩尔折射率: 104.4223 cm^3
• 极化性: 40.570164 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: 2.48
• LOG S: -2.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4