(4R)-4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-1,3-thiazolidine

• ChemBase编号: 715371
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)[C@H]1N(CSC1)C)C2
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-19-9-22-8-14(19)16(21)20-6-5-13-11(7-20)10-3-2-4-12(17)15(10)18-13/h2-4,14,18H,5-9H2,1H3/t14-/m0/s1
• InChIKey: IISWKUJWEPUABA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-1,3-thiazolidine
• IUPAC传统名: (4R)-4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-methyl-1,3-thiazolidine
• 别名: 6-chloro-2-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.42731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7083058
• LogD (pH = 7.4): 1.941239
• Log P: 1.9451878
• 摩尔折射率: 91.5358 cm^3
• 极化性: 36.482143 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.99
• LOG S: -4.2
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 1