5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 510833
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C1NC(=O)C(SC1)(C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H20ClN3O2S/c1-18(2)17(24)21-14(9-25-18)16(23)22-7-6-13-11(8-22)10-4-3-5-12(19)15(10)20-13/h3-5,14,20H,6-9H2,1-2H3,(H,21,24)
• InChIKey: NZNDHODXVYTMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,2-dimethylthiomorpholin-3-one
• 别名: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2,2-dimethyl-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 10.581618
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.866096
• LogD (pH = 7.4): 1.865846
• Log P: 1.8660992
• 摩尔折射率: 100.5311 cm^3
• 极化性: 39.85437 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1