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

• ChemBase编号: 613804
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)N3CCN(CC3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N5O3/c1-13-17(14(2)27-20-13)12-24-16-5-4-15(18(24)25)10-23(11-16)19(26)22-8-6-21(3)7-9-22/h15-16H,4-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NBHVKDNFZIZCLY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8559394
• LogD (pH = 7.4): -0.5631702
• Log P: -0.44439027
• 摩尔折射率: 102.12 cm^3
• 极化性: 38.569786 Å^3
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 73.13 Å^2
• 可自由旋转的化学键: 2