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

• ChemBase编号: 522341
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: N1(CC(N2CCOCC2)(C)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H35N5O/c1-16-19(22-15-21-16)13-23-10-17-4-5-18(12-23)24(11-17)14-20(2,3)25-6-8-26-9-7-25/h15,17-18H,4-14H2,1-3H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: CZLKJTVQCSMPSV-ZWKOTPCHSA-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-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-methyl-2-(4-morpholinyl)propyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.142987
• LogD (pH = 7.4): -0.43796328
• Log P: 0.7620453
• 摩尔折射率: 106.0466 cm^3
• 极化性: 41.457756 Å^3
• 极化表面积: 47.63 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: 1
• Log P: 0.63
• LOG S: -1.37
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 5