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

• ChemBase编号: 688904
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1([C@H]2CN(CC(=O)NCc3occc3)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)NCc1ccco1
• InChI: InChI=1S/C19H29N3O2/c23-19(20-9-18-5-2-8-24-18)14-21-10-16-6-7-17(13-21)22(12-16)11-15-3-1-4-15/h2,5,8,15-17H,1,3-4,6-7,9-14H2,(H,20,23)/t16-,17+/m0/s1
• InChIKey: HXDOXSOKXCDDAU-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9410094
• LogD (pH = 7.4): -0.8337927
• Log P: 1.5119576
• 摩尔折射率: 94.2096 cm^3
• 极化性: 36.88798 Å^3
• 极化表面积: 48.72 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.59
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6