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

• ChemBase编号: 718314
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cnc(nc1)c1occc1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-2-19(26-5-1)20-21-6-16(7-22-20)10-25-9-15-3-4-18(25)12-24(8-15)11-17-13-27-14-23-17/h1-2,5-7,13-15,18H,3-4,8-12H2/t15-,18+/m0/s1
• InChIKey: ZSMLUCVIFTVJGE-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-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): -0.34666213
• LogD (pH = 7.4): 1.560234
• Log P: 2.2198532
• 摩尔折射率: 116.2373 cm^3
• 极化性: 41.22718 Å^3
• 极化表面积: 58.29 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: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -1.55
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5