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

• ChemBase编号: 576131
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1NCc2c(C1)cccc2)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H26N4O/c1-16-14-22-8-7-20(16)24-9-4-10-25(12-11-24)21(26)19-13-17-5-2-3-6-18(17)15-23-19/h2-3,5-8,14,19,23H,4,9-13,15H2,1H3/t19-/m1/s1
• InChIKey: GKLDRPLROHGBLP-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (3R)-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• 别名: (3R)-3-{[4-(3-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: 1
• LogD (pH = 5.5): -1.3333142
• LogD (pH = 7.4): 0.45185158
• Log P: 1.9957807
• 摩尔折射率: 104.3594 cm^3
• 极化性: 39.77507 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.86
• LOG S: -3.34
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2