2-[8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 530288
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CC(=O)N
• InChI: InChI=1S/C19H23N5O3S/c1-2-24-18(27)23(11-15(20)25)17(26)19(24)7-9-22(10-8-19)12-16-21-13-5-3-4-6-14(13)28-16/h3-6H,2,7-12H2,1H3,(H2,20,25)
• InChIKey: GYQPMQBTCPTBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.657573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9708418
• LogD (pH = 7.4): -0.2633607
• Log P: 0.21779911
• 摩尔折射率: 103.9961 cm^3
• 极化性: 41.447693 Å^3
• 极化表面积: 99.84 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: 1
• Log P: 0.62
• LOG S: -1.99
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 4