3-(1-methyl-1H-pyrrol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 777921
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCc1n(ccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCc1cccn1C
• InChI: InChI=1S/C19H25N5O/c1-22-10-2-3-16(22)6-7-19(25)24-13-15-4-5-17(24)14-23(12-15)18-11-20-8-9-21-18/h2-3,8-11,15,17H,4-7,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: BSZWIOAGRIDURG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrrol-2-yl)-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(1-methyl-1H-pyrrol-2-yl)propanoyl]-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): 1.2309552
• LogD (pH = 7.4): 1.2310634
• Log P: 1.2310648
• 摩尔折射率: 97.6389 cm^3
• 极化性: 36.905605 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4