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

• ChemBase编号: 481265
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(Cc2c(ncs2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1scnc1C
• InChI: InChI=1S/C20H27N3OS/c1-15-20(25-14-21-15)13-23-11-17-3-6-18(23)12-22(10-17)9-16-4-7-19(24-2)8-5-16/h4-5,7-8,14,17-18H,3,6,9-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: CGCZQGKOAAOOQZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): -0.8290414
• LogD (pH = 7.4): 1.3117796
• Log P: 2.8212526
• 摩尔折射率: 103.132 cm^3
• 极化性: 40.13676 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.65
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5