1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 793905
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-20-9-3-6-17(20)18(23)19(24)22-12-15-7-8-16(13-22)21(11-15)10-14-4-2-5-14/h3,6,9,14-16H,2,4-5,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: UGJXAZGIRGFWAG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9266543
• LogD (pH = 7.4): 0.81323487
• Log P: 1.99681
• 摩尔折射率: 93.8188 cm^3
• 极化性: 36.182285 Å^3
• 极化表面积: 45.55 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: 1.15
• LOG S: -2.58
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4