8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 390151
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(sc1)C)CC2)CCCc1ccccc1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)Cc1csc(n1)C
• InChI: InChI=1S/C22H29N3OS/c1-18-23-20(16-27-18)15-24-12-9-22(10-13-24)14-21(26)25(17-22)11-5-8-19-6-3-2-4-7-19/h2-4,6-7,16H,5,8-15,17H2,1H3
• InChIKey: YACBQEBBEIILAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(3-phenylpropyl)-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): 0.83261317
• LogD (pH = 7.4): 2.400702
• Log P: 2.6756496
• 摩尔折射率: 110.2573 cm^3
• 极化性: 42.828506 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6