8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 561288
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: c1(c(nns1)C)CN1CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)Cc1snnc1C
• InChI: InChI=1S/C20H27N5OS/c1-16-18(27-23-22-16)13-24-11-4-8-20(14-24)9-6-19(26)25(15-20)12-7-17-5-2-3-10-21-17/h2-3,5,10H,4,6-9,11-15H2,1H3
• InChIKey: ZFGCJAKKPIQKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5671496
• LogD (pH = 7.4): 1.1738781
• Log P: 1.6329259
• 摩尔折射率: 106.9153 cm^3
• 极化性: 41.09477 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.26
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5