N-methyl-4-{[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 517821
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4S/c1-14-3-5-15(6-4-14)18-12-25(11-17-13-26-21(22-2)23-17)19-16-7-9-24(10-8-16)20(18)19/h3-6,13,16,18-20H,7-12H2,1-2H3,(H,22,23)/t18-,19-,20-/m1/s1
• InChIKey: LOVUJAGETGRJRP-VAMGGRTRSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-{[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}-1,3-thiazol-2-amine
• 别名: N-methyl-4-{[(2R*,3S*,6R*)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1995495
• LogD (pH = 7.4): 1.3949261
• Log P: 3.262335
• 摩尔折射率: 109.0435 cm^3
• 极化性: 41.636383 Å^3
• 极化表面积: 31.4 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: 1
• Log P: 2.49
• LOG S: -3.0
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4