N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 385032
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: C1([C@@H]2C[C@H]1CC[C@@H]2CNC(=O)CN1CCN(CCC1)C)(C)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C18H33N3O/c1-18(2)15-6-5-14(16(18)11-15)12-19-17(22)13-21-8-4-7-20(3)9-10-21/h14-16H,4-13H2,1-3H3,(H,19,22)/t14-,15-,16-/m1/s1
• InChIKey: AMELKQYVHDFQNV-BZUAXINKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide
• 别名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-2-(4-methyl-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.034983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6334549
• LogD (pH = 7.4): 0.105961256
• Log P: 1.3590586
• 摩尔折射率: 91.1698 cm^3
• 极化性: 35.96096 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.56
• LOG S: -3.63
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4