(1R,5R)-N,N-dimethyl-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 502046
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(oc1C)C(C)C)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)17-8-16(13(3)25-17)18(23)22-10-14-6-7-15(22)11-21(9-14)19(24)20(4)5/h8,12,14-15H,6-7,9-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: IPFRWZXAIBJVMD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(5-isopropyl-2-methylfuran-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(5-isopropyl-2-methyl-3-furoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4560077
• LogD (pH = 7.4): 1.4560083
• Log P: 1.4560083
• 摩尔折射率: 97.351 cm^3
• 极化性: 36.57712 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2