1-[({[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 847770
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: C1([C@@H]2C[C@H]1CC[C@@H]2CNC(=O)CN1CCC(C(=O)N)CC1)(C)C
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C18H31N3O2/c1-18(2)14-4-3-13(15(18)9-14)10-20-16(22)11-21-7-5-12(6-8-21)17(19)23/h12-15H,3-11H2,1-2H3,(H2,19,23)(H,20,22)/t13-,14-,15-/m1/s1
• InChIKey: ZORGRHZKBWVBGK-RBSFLKMASA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-({[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}amino)-2-oxoethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2066072
• LogD (pH = 7.4): 0.4013707
• Log P: 0.71814734
• 摩尔折射率: 90.4584 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.96
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5