(1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 865624
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccn1C1CC1)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23N5O/c25-19(17-2-1-9-23(17)15-5-6-15)24-12-14-3-4-16(24)13-22(11-14)18-10-20-7-8-21-18/h1-2,7-10,14-16H,3-6,11-13H2/t14-,16+/m0/s1
• InChIKey: NTBSTGOQZSVWOK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-cyclopropylpyrrole-2-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-(2-pyrazinyl)-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): 1.4276932
• LogD (pH = 7.4): 1.4278014
• Log P: 1.4278027
• 摩尔折射率: 96.0437 cm^3
• 极化性: 35.97134 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.88
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3