(1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 539244
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1nc(sc1)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1csc(n1)CC
• InChI: InChI=1S/C21H29N3OS/c1-3-21-22-18(15-26-21)13-24-12-17-4-7-19(24)14-23(11-17)10-16-5-8-20(25-2)9-6-16/h5-6,8-9,15,17,19H,3-4,7,10-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: XBBZWRUIBGLXLL-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5665126
• LogD (pH = 7.4): 2.539538
• Log P: 3.4625154
• 摩尔折射率: 107.3018 cm^3
• 极化性: 41.980373 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.38
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6