1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 761848
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)C
• InChI: InChI=1S/C22H33N3O2/c1-15-11-16(2)21-19(12-15)18(17(3)23-21)13-20(26)25-9-6-7-22(27,8-10-25)14-24(4)5/h11-12,23,27H,6-10,13-14H2,1-5H3
• InChIKey: YENGSSIRLZLNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 4-[(dimethylamino)methyl]-1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.368107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.92117286
• LogD (pH = 7.4): 0.5875827
• Log P: 2.3544052
• 摩尔折射率: 111.5774 cm^3
• 极化性: 43.720127 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.04
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4