(1S,5R)-3-cyclopentyl-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 692014
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCCC1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-12-17(13(2)23-19-12)11-21-16-8-7-14(18(21)22)9-20(10-16)15-5-3-4-6-15/h14-16H,3-11H2,1-2H3/t14-,16+/m0/s1
• InChIKey: VPEKUIBOZJTJPZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclopentyl-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-cyclopentyl-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-cyclopentyl-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4864485
• LogD (pH = 7.4): 0.099400476
• Log P: 1.7224911
• 摩尔折射率: 89.7418 cm^3
• 极化性: 34.330673 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.23
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3