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

• ChemBase编号: 341189
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)c2c(nccc2)OC)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)c1cccnc1OC
• InChI: InChI=1S/C17H23N3O3/c1-3-9-20-13-7-6-12(16(20)21)10-19(11-13)17(22)14-5-4-8-18-15(14)23-2/h4-5,8,12-13H,3,6-7,9-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: QXBRJTRRFXPOLO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-methoxypyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-methoxypyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methoxy-3-pyridinyl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1272881
• LogD (pH = 7.4): 1.1273514
• Log P: 1.1273521
• 摩尔折射率: 86.3669 cm^3
• 极化性: 32.98612 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.37
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4