2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 768182
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CN2CC(CN3CCCC3)(O)COCC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C22H33N3O3/c1-18-6-7-20-19(13-18)5-4-10-25(20)21(26)14-24-11-12-28-17-22(27,16-24)15-23-8-2-3-9-23/h6-7,13,27H,2-5,8-12,14-17H2,1H3
• InChIKey: WXGFEECCOCJVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 4-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.284267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1083891
• LogD (pH = 7.4): -0.8266527
• Log P: 1.4637746
• 摩尔折射率: 110.9044 cm^3
• 极化性: 43.087982 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -2.97
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4