1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 845354
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCc3ccc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C23H31N3O2/c1-16-4-6-19(7-5-16)9-11-23(27)26-13-20-8-10-21(26)14-25(12-20)15-22-17(2)24-28-18(22)3/h4-7,20-21H,8-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: VVIIFBODWYVHFL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4-methylphenyl)propan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[3-(4-methylphenyl)propanoyl]-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): 0.70115703
• LogD (pH = 7.4): 2.4465969
• Log P: 3.0465493
• 摩尔折射率: 112.2907 cm^3
• 极化性: 42.72452 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.86
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5