2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 565791
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c1(ncc(s1)CN1CC2(C(=O)N(C(C)C)CCC2)CC1)N1CCOCC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-15(2)23-6-3-4-19(17(23)24)5-7-21(14-19)13-16-12-20-18(26-16)22-8-10-25-11-9-22/h12,15H,3-11,13-14H2,1-2H3
• InChIKey: YBINGNRALRSTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1659856
• LogD (pH = 7.4): 0.45337498
• Log P: 2.0049603
• 摩尔折射率: 104.3499 cm^3
• 极化性: 39.967316 Å^3
• 极化表面积: 48.91 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: 0.3
• LOG S: -3.53
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4