9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 335433
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(sc1)C)CC2)CCc1ccccc1
• Canonical SMILES: Cc1scc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C22H29N3OS/c1-18-23-20(16-27-18)15-24-13-10-22(11-14-24)9-7-21(26)25(17-22)12-8-19-5-3-2-4-6-19/h2-6,16H,7-15,17H2,1H3
• InChIKey: FNRLOWRBOOGXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6996199
• LogD (pH = 7.4): 2.3304334
• Log P: 2.6756496
• 摩尔折射率: 110.2573 cm^3
• 极化性: 42.82833 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5