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

• ChemBase编号: 765223
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3n(ccn3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H31N5O/c1-4-8-24-9-7-21-20(24)14-25-11-17-5-6-18(25)12-23(10-17)13-19-15(2)22-26-16(19)3/h7,9,17-18H,4-6,8,10-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: UWMXWPZPNDXRIU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(1-propyl-1H-imidazol-2-yl)methyl]-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): -1.6266327
• LogD (pH = 7.4): 0.47212845
• Log P: 1.8095012
• 摩尔折射率: 104.7191 cm^3
• 极化性: 39.8521 Å^3
• 极化表面积: 50.33 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: 1.9
• LOG S: -2.42
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6