8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 394527
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nc(sc1)CC)CCC2)Cc1ncccc1
• Canonical SMILES: CCc1scc(n1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C21H28N4OS/c1-2-19-23-18(14-27-19)12-24-11-5-8-21(15-24)9-7-20(26)25(16-21)13-17-6-3-4-10-22-17/h3-4,6,10,14H,2,5,7-9,11-13,15-16H2,1H3
• InChIKey: KBGKEIQXUODPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-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): 0.31873015
• LogD (pH = 7.4): 1.8636737
• Log P: 2.1072311
• 摩尔折射率: 107.2961 cm^3
• 极化性: 41.929844 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5