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

• ChemBase编号: 701181
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(ncs3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ncsc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)onc1C
• InChI: InChI=1S/C18H26N4OS/c1-12-17(14(3)23-20-12)9-21-6-15-4-5-16(8-21)22(7-15)10-18-13(2)19-11-24-18/h11,15-16H,4-10H2,1-3H3/t15-,16+/m0/s1
• InChIKey: PZXCZQZRPANZPY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(4-methyl-1,3-thiazol-5-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): -1.4202081
• LogD (pH = 7.4): 0.3365209
• Log P: 1.6744007
• 摩尔折射率: 97.852 cm^3
• 极化性: 37.136505 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4