3-methyl-8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 726553
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(ncc(s1)CN1CCC2(OC(=O)N(C2)C)CCC1)N1CCCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-19-13-17(23-16(19)22)5-4-7-20(10-6-17)12-14-11-18-15(24-14)21-8-2-3-9-21/h11H,2-10,12-13H2,1H3
• InChIKey: DXUPMABWVTZMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.785858
• LogD (pH = 7.4): 0.9733155
• Log P: 2.046564
• 摩尔折射率: 94.9472 cm^3
• 极化性: 36.298088 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: 0.61
• LOG S: -1.27
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3