9-(dimethyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 484085
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ccncc3)CC2)c(nc(s1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C21H26N4O2S/c1-15-19(28-16(2)23-15)20(27)24-11-7-21(8-12-24)6-3-18(26)25(14-21)13-17-4-9-22-10-5-17/h4-5,9-10H,3,6-8,11-14H2,1-2H3
• InChIKey: PXRMSMOLQHMTJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(dimethyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(dimethyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-(pyridin-4-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): 0.59855586
• LogD (pH = 7.4): 0.7066286
• Log P: 0.7082494
• 摩尔折射率: 108.5723 cm^3
• 极化性: 41.36314 Å^3
• 极化表面积: 66.4 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: 0.13
• LOG S: -2.23
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3