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

• ChemBase编号: 596655
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H29N3OS/c1-2-18-19-15(13-23-18)11-20-9-14-3-4-17(20)12-21(10-14)16-5-7-22-8-6-16/h13-14,16-17H,2-12H2,1H3/t14-,17-/m1/s1
• InChIKey: DKCLCFQVLXRURA-RHSMWYFYSA-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-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -1.3791405
• LogD (pH = 7.4): 0.5570002
• Log P: 1.8568996
• 摩尔折射率: 94.7015 cm^3
• 极化性: 37.199837 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.5
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4