2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 502121
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(scc1C(=O)N)N1CCC2(CN(C(=O)CC2)Cc2ncccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H23N5O2S/c20-17(26)15-12-27-18(22-15)23-9-6-19(7-10-23)5-4-16(25)24(13-19)11-14-3-1-2-8-21-14/h1-3,8,12H,4-7,9-11,13H2,(H2,20,26)
• InChIKey: LWKBPHDKKIZHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-oxo-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1159514
• LogD (pH = 7.4): 1.1334115
• Log P: 1.133639
• 摩尔折射率: 102.9703 cm^3
• 极化性: 39.000496 Å^3
• 极化表面积: 92.42 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: 1
• Log P: -0.82
• LOG S: -1.32
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4