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

• ChemBase编号: 843202
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1nc(sc1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1csc(n1)C
• InChI: InChI=1S/C20H29N3O3S/c1-15-21-16(13-27-15)11-19(25)22-8-6-20(7-9-22)5-4-18(24)23(14-20)12-17-3-2-10-26-17/h13,17H,2-12,14H2,1H3
• InChIKey: SVEFPABODLTSNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72088623
• LogD (pH = 7.4): 0.72222674
• Log P: 0.72224385
• 摩尔折射率: 103.6751 cm^3
• 极化性: 40.303528 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.51
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4