(1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 511690
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C18H25N3O3/c1-3-8-21-15-6-5-14(18(21)24)11-20(12-15)17(23)13-7-9-19(4-2)16(22)10-13/h7,9-10,14-15H,3-6,8,11-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FYRYRILHIQWIFR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30980775
• LogD (pH = 7.4): 0.3098094
• Log P: 0.30980942
• 摩尔折射率: 92.1227 cm^3
• 极化性: 34.863247 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.08
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4