9-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 633570
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H22N4O2S/c21-14(13-19-11-3-1-2-4-12(11)23-13)20-9-5-16(6-10-20)15(22)17-7-8-18-16/h18H,1-10H2,(H,17,22)
• InChIKey: MSBDPORWQWETFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.302031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3306048
• LogD (pH = 7.4): 0.15059789
• Log P: 0.36128265
• 摩尔折射率: 87.6426 cm^3
• 极化性: 33.51404 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1