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

• ChemBase编号: 691272
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)CC(CN1CCOCC1)(C)C
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H37N5O/c1-17-20(23-16-22-17)13-25-10-18-4-5-19(12-25)26(11-18)15-21(2,3)14-24-6-8-27-9-7-24/h16,18-19H,4-15H2,1-3H3,(H,22,23)/t18-,19+/m0/s1
• InChIKey: QMBRKKRGGSJDMS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,2-dimethyl-3-morpholin-4-ylpropyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.721675
• LogD (pH = 7.4): -1.0674372
• Log P: 1.0965285
• 摩尔折射率: 110.6143 cm^3
• 极化性: 43.30076 Å^3
• 极化表面积: 47.63 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: 1
• Log P: 0.84
• LOG S: -1.65
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 6