2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 705566
• 分子式: C14H21N5O3S2
• 平均质量: 371.47824
• 单一同位素质量: 371.10858156
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CSc2sc(nn2)N)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C14H21N5O3S2/c15-12-16-17-13(24-12)23-8-10(21)19-5-3-14(9-19)2-1-4-18(6-7-20)11(14)22/h20H,1-9H2,(H2,15,16)
• InChIKey: LZDWVSQNKIRIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.418931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0150529
• LogD (pH = 7.4): -1.015051
• Log P: -1.0150509
• 摩尔折射率: 94.5481 cm^3
• 极化性: 35.30786 Å^3
• 极化表面积: 112.65 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: 2
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 5