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

• ChemBase编号: 394918
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CC3CCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CC1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-14-19(15(2)25-21-14)13-22-10-17-7-8-18(12-22)23(11-17)20(24)9-16-5-3-4-6-16/h16-18H,3-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ALCDAZLUCZVHTN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(cyclopentylacetyl)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-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): -0.2336384
• LogD (pH = 7.4): 1.5118021
• Log P: 2.1117547
• 摩尔折射率: 99.1029 cm^3
• 极化性: 38.008152 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4