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

• ChemBase编号: 656691
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2cc(ncc2)CC)[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)CC
• InChI: InChI=1S/C23H29N3O2/c1-3-20-12-19(10-11-24-20)23(27)26-15-18-4-7-21(26)16-25(14-18)13-17-5-8-22(28-2)9-6-17/h5-6,8-12,18,21H,3-4,7,13-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: PKDJFMJIXHCIKM-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4243362
• LogD (pH = 7.4): 2.1921043
• Log P: 2.8694794
• 摩尔折射率: 110.9386 cm^3
• 极化性: 42.78036 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5