(1S,6R)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 532154
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C21H30N4O2/c1-16-5-2-3-6-19(16)23-9-4-10-24(12-11-23)21(27)15-25-14-18-8-7-17(22-18)13-20(25)26/h2-3,5-6,17-18,22H,4,7-15H2,1H3/t17-,18+/m1/s1
• InChIKey: HEWBYTALICXOKH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.463396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3902025
• LogD (pH = 7.4): -1.4445063
• Log P: 0.9463475
• 摩尔折射率: 106.1608 cm^3
• 极化性: 40.773884 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3