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

• ChemBase编号: 404343
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: c1(ncc(s1)CN1[C@H]2CN(C[C@@H](C1)CC2)C)N1CCOCC1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C16H26N4OS/c1-18-9-13-2-3-14(11-18)20(10-13)12-15-8-17-16(22-15)19-4-6-21-7-5-19/h8,13-14H,2-7,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: GLNWPFZVBAABIG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4857826
• LogD (pH = 7.4): -0.4470067
• Log P: 1.6968739
• 摩尔折射率: 90.4411 cm^3
• 极化性: 34.74156 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -0.23
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 3