N'-cyclopentyl-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]butanediamide

• ChemBase编号: 370550
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: [C@@H]12C([C@@H](C1)C[C@H]([C@@H]2C)NC(=O)CCC(=O)NC1CCCC1)(C)C
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H32N2O2/c1-12-15-10-13(19(15,2)3)11-16(12)21-18(23)9-8-17(22)20-14-6-4-5-7-14/h12-16H,4-11H2,1-3H3,(H,20,22)(H,21,23)/t12-,13+,15-,16-/m1/s1
• InChIKey: ZNWCSQISKJGQEW-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: N'-cyclopentyl-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]butanediamide
• IUPAC传统名: N'-cyclopentyl-N-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]succinamide
• 别名: N-cyclopentyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]succinamide

理论计算性质

JChem

• Acid pKa: 15.506092
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.206739
• LogD (pH = 7.4): 2.206739
• Log P: 2.206739
• 摩尔折射率: 90.5915 cm^3
• 极化性: 35.953888 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.42
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5