4-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 791269
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1(C(=O)c2c(nc(s2)N)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C21H26N4OS/c1-12-3-5-14(6-4-12)16-11-25(20(26)19-13(2)23-21(22)27-19)17-15-7-9-24(10-8-15)18(16)17/h3-6,15-18H,7-11H2,1-2H3,(H2,22,23)/t16-,17+,18+/m0/s1
• InChIKey: DUSCFCDFZQYTIM-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-methyl-5-{[(3R*,3aR*,7aR*)-3-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.819614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1241404
• LogD (pH = 7.4): 1.8758482
• Log P: 2.4995644
• 摩尔折射率: 108.777 cm^3
• 极化性: 41.119507 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.74
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 2