3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 709332
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: Cn1c2CCCCc2cc(c1=O)C(=O)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N3O2S/c1-24-17-9-4-2-7-14(17)13-15(21(24)26)22(27)25-12-6-10-18(25)20-23-16-8-3-5-11-19(16)28-20/h3,5,8,11,13,18H,2,4,6-7,9-10,12H2,1H3
• InChIKey: VZHFCRXNOYFQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 3-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1-methyl-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9725652
• LogD (pH = 7.4): 2.9726083
• Log P: 2.972609
• 摩尔折射率: 110.3524 cm^3
• 极化性: 42.992657 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.51
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2