(1S,5R)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 443109
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CC1(C)Oc2c(C1)cc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O/c1-24(2)11-21-10-18(6-8-23(21)28-24)15-27-16-20-5-7-22(27)17-26(14-20)13-19-4-3-9-25-12-19/h3-4,6,8-10,12,20,22H,5,7,11,13-17H2,1-2H3/t20-,22+/m0/s1
• InChIKey: XRUXGIYUMMARTR-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-(pyridin-3-ylmethyl)-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): 0.3633365
• LogD (pH = 7.4): 2.4156563
• Log P: 3.4180179
• 摩尔折射率: 113.7577 cm^3
• 极化性: 44.450485 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: 3.03
• LOG S: -2.23
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4