5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 730079
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(nn2c(c1)CN(C(=O)C[C@H]1NC(=S)N[C@@H](C1)C)CCC2)C(=O)O
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C15H21N5O3S/c1-9-5-10(17-15(24)16-9)6-13(21)19-3-2-4-20-11(8-19)7-12(18-20)14(22)23/h7,9-10H,2-6,8H2,1H3,(H,22,23)(H2,16,17,24)/t9-,10+/m1/s1
• InChIKey: LOAWIYRPKNKXJM-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-{[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]acetyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651983
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.61287
• LogD (pH = 7.4): -3.7537205
• Log P: -0.30222738
• 摩尔折射率: 103.486 cm^3
• 极化性: 35.255634 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.85
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 3