1-methyl-4-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 553385
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12c([nH]c3c1cc(C(=O)N1CC(N(CC1)C)C(=O)O)cc3)CCSC2
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccc2c(c1)c1CSCCc1[nH]2
• InChI: InChI=1S/C18H21N3O3S/c1-20-5-6-21(9-16(20)18(23)24)17(22)11-2-3-14-12(8-11)13-10-25-7-4-15(13)19-14/h2-3,8,16,19H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: AGTXFRYWGRMBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-(1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-8-ylcarbonyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2575417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2666918
• LogD (pH = 7.4): -1.5011774
• Log P: -1.2629714
• 摩尔折射率: 98.7385 cm^3
• 极化性: 38.497982 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -4.67
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2