2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 763519
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)C(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C18H26N4O2/c1-20-7-4-8-21(10-9-20)13-17(23)22-12-15-6-3-2-5-14(15)11-16(22)18(19)24/h2-3,5-6,16H,4,7-13H2,1H3,(H2,19,24)
• InChIKey: SAROCVBGUHXCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(4-methyl-1,4-diazepan-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.002878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1053991
• LogD (pH = 7.4): -1.3679857
• Log P: -0.13699979
• 摩尔折射率: 94.1781 cm^3
• 极化性: 36.43408 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.2
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3