(1S,5R)-6-(cyclobutylmethyl)-3-[1-(furan-2-ylmethyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 568381
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1([C@H]2CN(C3CCN(Cc4occc4)CC3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: C1CC(C1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H35N3O/c1-3-18(4-1)13-24-14-19-6-7-21(24)16-25(15-19)20-8-10-23(11-9-20)17-22-5-2-12-26-22/h2,5,12,18-21H,1,3-4,6-11,13-17H2/t19-,21-/m1/s1
• InChIKey: MCMLYXFAFUVROI-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(furan-2-ylmethyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(furan-2-ylmethyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[1-(2-furylmethyl)-4-piperidinyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3477118
• LogD (pH = 7.4): 0.11065143
• Log P: 2.644047
• 摩尔折射率: 106.8572 cm^3
• 极化性: 42.0156 Å^3
• 极化表面积: 22.86 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.58
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5