1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]pyrrolidin-2-one

• ChemBase编号: 520466
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N1(C(=O)CCC1CCNC)CCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CNCCC1CCC(=O)N1CCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H30N2O/c1-18(2)14-5-4-13(16(18)12-14)9-11-20-15(8-10-19-3)6-7-17(20)21/h4,14-16,19H,5-12H2,1-3H3/t14-,15?,16-/m0/s1
• InChIKey: FNXHCEWVPUYZIF-AQOJYXMDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-[2-(methylamino)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5014361
• LogD (pH = 7.4): -0.98010504
• Log P: 1.7275187
• 摩尔折射率: 87.4053 cm^3
• 极化性: 34.197254 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -1.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5