(1R,5S)-6-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 331701
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H26N2O2/c21-18(20-12-14-3-1-4-16(20)11-14)15-6-8-19(9-7-15)13-17-5-2-10-22-17/h2,5,10,14-16H,1,3-4,6-9,11-13H2/t14-,16+/m1/s1
• InChIKey: RTECMULIWQEYSZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7346401
• LogD (pH = 7.4): 1.0391372
• Log P: 1.9345512
• 摩尔折射率: 86.1423 cm^3
• 极化性: 33.519615 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.4
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3