1-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(dimethyl-1,2-oxazol-4-yl)urea

• ChemBase编号: 568003
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(c(onc1C)C)NC(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C14H23N5O2/c1-9-13(10(2)21-17-9)16-14(20)15-11-6-12-8-18(3)4-5-19(12)7-11/h11-12H,4-8H2,1-3H3,(H2,15,16,20)/t11-,12-/m0/s1
• InChIKey: KRTQWQIRHYLNDV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• IUPAC传统名: 1-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-(dimethyl-1,2-oxazol-4-yl)urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]urea

理论计算性质

JChem

• Acid pKa: 10.787609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.341609
• LogD (pH = 7.4): -1.6288189
• Log P: -0.32970336
• 摩尔折射率: 81.9836 cm^3
• 极化性: 30.379568 Å^3
• 极化表面积: 73.64 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: 2
• Log P: -0.48
• LOG S: -2.24
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 2