1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 518388
• 分子式: C19H32N2
• 平均质量: 288.47078
• 单一同位素质量: 288.25654903
• SMILES: N1(C(C2CCN(C[C@H]3[C@H]4C=C[C@@H](C3)C4)CC2)C)CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H32N2/c1-15(21-8-2-3-9-21)17-6-10-20(11-7-17)14-19-13-16-4-5-18(19)12-16/h4-5,15-19H,2-3,6-14H2,1H3/t15?,16-,18+,19+/m1/s1
• InChIKey: ULCJTPCGKIPWRJ-ZXBAEOAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.038485
• LogD (pH = 7.4): -2.843632
• Log P: 2.918054
• 摩尔折射率: 91.7726 cm^3
• 极化性: 35.6681 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.34
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4