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

• ChemBase编号: 605029
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)CCSc1ccccc1)C
• InChI: InChI=1S/C21H29N3OS/c1-16-21(17(2)25-22-16)15-23-12-18-8-9-19(14-23)24(13-18)10-11-26-20-6-4-3-5-7-20/h3-7,18-19H,8-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: MYYVIIUMLHGUDC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[2-(phenylthio)ethyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09077959
• LogD (pH = 7.4): 1.6077205
• Log P: 3.1975777
• 摩尔折射率: 110.7065 cm^3
• 极化性: 42.48961 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.77
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6