9-(2-hydroxyethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 636486
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(csc1C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)Cc1csc(n1)C
• InChI: InChI=1S/C17H28N4O2S/c1-14-18-15(12-24-14)11-20-8-7-19(2)17(13-20)4-3-16(23)21(6-5-17)9-10-22/h12,22H,3-11,13H2,1-2H3
• InChIKey: BSNUXSRETDABND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 15.574261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.444936
• LogD (pH = 7.4): -1.697349
• Log P: -0.5489731
• 摩尔折射率: 95.6808 cm^3
• 极化性: 37.248436 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.69
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4