9-(2-hydroxyethyl)-1-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 616887
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(nnc(s1)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCO
• Canonical SMILES: OCCN1CCC2(CCC1=O)CN(CCN2C)Cc1nnc(s1)C
• InChI: InChI=1S/C16H27N5O2S/c1-13-17-18-14(24-13)11-20-8-7-19(2)16(12-20)4-3-15(23)21(6-5-16)9-10-22/h22H,3-12H2,1-2H3
• InChIKey: BIARPFZOTOOFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyethyl)-1-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(2-hydroxyethyl)-1-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(2-hydroxyethyl)-1-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9322655
• LogD (pH = 7.4): -2.1654792
• Log P: -1.4410253
• 摩尔折射率: 95.6528 cm^3
• 极化性: 36.417076 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.58
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4