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

• ChemBase编号: 505404
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C1N(S(=O)(=O)C)CCC1)C2
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H20ClN3O3S/c1-25(23,24)21-8-3-6-15(21)17(22)20-9-7-14-12(10-20)11-4-2-5-13(18)16(11)19-14/h2,4-5,15,19H,3,6-10H2,1H3
• InChIKey: ZWMVUAHFSCXONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methanesulfonylpyrrolidine
• IUPAC传统名: 2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methanesulfonylpyrrolidine
• 别名: 6-chloro-2-[1-(methylsulfonyl)prolyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80671716
• LogD (pH = 7.4): 0.8067171
• Log P: 0.80671716
• 摩尔折射率: 96.6482 cm^3
• 极化性: 39.070847 Å^3
• 极化表面积: 73.48 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1