(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 659794
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C22H27N3O3/c1-27-20-7-4-16(5-8-20)12-24-13-17-3-6-19(15-24)25(14-17)22(26)18-9-10-23-21(11-18)28-2/h4-5,7-11,17,19H,3,6,12-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ALBMETOMZJPZOW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(2-methoxyisonicotinoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07842946
• LogD (pH = 7.4): 1.8327918
• Log P: 2.4743598
• 摩尔折射率: 108.4969 cm^3
• 极化性: 41.695377 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.14
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5