(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 782126
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(N2CCOCC2)(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H37N3O2/c1-23(2,26-10-12-28-13-11-26)18-25-16-20-4-7-21(25)17-24(15-20)14-19-5-8-22(27-3)9-6-19/h5-6,8-9,20-21H,4,7,10-18H2,1-3H3/t20-,21+/m0/s1
• InChIKey: UPRAILBTOXZKLU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(2-methyl-2-morpholin-4-ylpropyl)-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): -1.9294442
• LogD (pH = 7.4): 1.332615
• Log P: 2.6714728
• 摩尔折射率: 115.086 cm^3
• 极化性: 45.407196 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.12
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6