1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 680666
• 分子式: C19H29N3S
• 平均质量: 331.51866
• 单一同位素质量: 331.20821894
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H29N3S/c1-14-20-17(13-23-14)12-22-8-6-21(7-9-22)11-15-4-5-16-10-18(15)19(16,2)3/h4,13,16,18H,5-12H2,1-3H3/t16-,18-/m0/s1
• InChIKey: KMQKNPYZFOLJEQ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.02345319
• LogD (pH = 7.4): 1.7503716
• Log P: 2.664559
• 摩尔折射率: 98.0134 cm^3
• 极化性: 38.11203 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.38
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4