3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 735165
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1occc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c26-22(23-13-21-7-4-12-27-21)10-11-24-14-19-8-9-20(17-24)25(16-19)15-18-5-2-1-3-6-18/h1-7,12,19-20H,8-11,13-17H2,(H,23,26)/t19-,20+/m0/s1
• InChIKey: VHQOAZLBLDMKAQ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: 3-[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.91936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3580425
• LogD (pH = 7.4): 0.79608756
• Log P: 2.2482975
• 摩尔折射率: 106.9786 cm^3
• 极化性: 41.68709 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7