2-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 547840
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H28N4O/c1-17-14-20(8-9-23-17)25-10-5-11-26(13-12-25)22(27)21-15-18-6-3-4-7-19(18)16-24(21)2/h3-4,6-9,14,21H,5,10-13,15-16H2,1-2H3
• InChIKey: RWKRCKSTTUIZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1201129
• LogD (pH = 7.4): 0.54427224
• Log P: 1.9967774
• 摩尔折射率: 109.2044 cm^3
• 极化性: 41.618904 Å^3
• 极化表面积: 39.68 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: 2.52
• LOG S: -4.01
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2