(1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 761911
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O3/c25-21(17-2-4-19-20(9-17)27-14-26-19)24-12-16-1-3-18(24)13-23(11-16)10-15-5-7-22-8-6-15/h2,4-9,16,18H,1,3,10-14H2/t16-,18+/m0/s1
• InChIKey: WUEVELYFCWGWIU-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-3-(4-pyridinylmethyl)-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): -0.4937644
• LogD (pH = 7.4): 1.2462329
• Log P: 1.8184781
• 摩尔折射率: 101.0239 cm^3
• 极化性: 39.12114 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: 0.55
• LOG S: -1.03
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3