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

• ChemBase编号: 541945
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(ncc(s1)CN1CC2(C(=O)N(CCC2)C)CC1)N1CCOCC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O2S/c1-19-5-2-3-17(15(19)22)4-6-20(13-17)12-14-11-18-16(24-14)21-7-9-23-10-8-21/h11H,2-10,12-13H2,1H3
• InChIKey: COKXWDUKNOYDEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-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): -1.9772679
• LogD (pH = 7.4): -0.39135662
• Log P: 1.2315773
• 摩尔折射率: 95.1825 cm^3
• 极化性: 36.298134 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.57
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3