(1S,5R)-3-(pyridin-3-ylmethyl)-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 716887
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)c2c(cs1)OCCO2
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c24-20(19-18-17(13-27-19)25-6-7-26-18)23-11-15-3-4-16(23)12-22(10-15)9-14-2-1-5-21-8-14/h1-2,5,8,13,15-16H,3-4,6-7,9-12H2/t15-,16+/m0/s1
• InChIKey: VLANXUCOXCIJOF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(pyridin-3-ylmethyl)-6-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3-(pyridin-3-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): -0.25137097
• LogD (pH = 7.4): 1.3317902
• Log P: 1.6212586
• 摩尔折射率: 103.1043 cm^3
• 极化性: 39.653584 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.53
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3