(2R,3R,6R)-3-phenyl-5-(1,3-thiazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 857437
• 分子式: C19H23N3S
• 平均质量: 325.47102
• 单一同位素质量: 325.16126875
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1nccs1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1nccs1
• InChI: InChI=1S/C19H23N3S/c1-2-4-14(5-3-1)16-12-22(13-17-20-8-11-23-17)18-15-6-9-21(10-7-15)19(16)18/h1-5,8,11,15-16,18-19H,6-7,9-10,12-13H2/t16-,18+,19+/m0/s1
• InChIKey: GHQIDVCBNYRACR-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-5-(1,3-thiazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-phenyl-5-(1,3-thiazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-phenyl-1-(1,3-thiazol-2-ylmethyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72472805
• LogD (pH = 7.4): 0.94334036
• Log P: 2.5835803
• 摩尔折射率: 94.1844 cm^3
• 极化性: 36.904434 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.49
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3