(1R,5R)-6-(2-methoxyethyl)-3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 426650
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(c2nc(C(=O)N3CCCC3)cnc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-26-9-8-23-12-15-4-5-16(23)14-24(13-15)18-11-20-10-17(21-18)19(25)22-6-2-3-7-22/h10-11,15-16H,2-9,12-14H2,1H3/t15-,16-/m1/s1
• InChIKey: DJRXDGBDFFMSNT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[6-(1-pyrrolidinylcarbonyl)-2-pyrazinyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1080925
• LogD (pH = 7.4): -0.3452805
• Log P: 0.7002728
• 摩尔折射率: 101.4421 cm^3
• 极化性: 38.348988 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5