(1S,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 580627
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(cc1)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O/c1-27-23-10-7-19(8-11-23)5-3-13-26-17-21-6-9-22(26)18-25(16-21)15-20-4-2-12-24-14-20/h2-5,7-8,10-12,14,21-22H,6,9,13,15-18H2,1H3/b5-3+/t21-,22+/m0/s1
• InChIKey: BFXAZNMZQKECHH-WOFSGTTBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-(3-pyridinylmethyl)-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): -0.3730813
• LogD (pH = 7.4): 1.8411996
• Log P: 3.2908933
• 摩尔折射率: 111.7097 cm^3
• 极化性: 43.26647 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -1.87
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6