2-[(4-chlorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 816919
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc[nH]c1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23ClN4O/c20-16-3-1-15(2-4-16)11-24-13-19(9-18(24)25)5-7-23(8-6-19)12-17-10-21-14-22-17/h1-4,10,14H,5-9,11-13H2,(H,21,22)
• InChIKey: OJXGBCUTTLAOIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26468077
• LogD (pH = 7.4): 1.2488838
• Log P: 1.6461369
• 摩尔折射率: 99.0118 cm^3
• 极化性: 38.290565 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.59
• LOG S: -3.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4