(1R,5R)-6-(2-methoxyethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 473579
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-26-13-12-23-14-17-8-9-18(23)16-24(15-17)21(25)19-6-2-3-7-20(19)22-10-4-5-11-22/h2-3,6-7,17-18H,4-5,8-16H2,1H3/t17-,18-/m1/s1
• InChIKey: BCBIKLVMLPZBCI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[2-(1-pyrrolidinyl)benzoyl]-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): -0.5248333
• LogD (pH = 7.4): 1.248988
• Log P: 2.1553097
• 摩尔折射率: 105.8144 cm^3
• 极化性: 40.113384 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5