(1S,5R)-6-(2-methoxyethyl)-3-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 513224
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCn3c(=O)cccc3C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H27N3O4/c1-14-4-3-5-18(24)21(14)9-8-17(23)20-12-15-6-7-16(13-20)22(19(15)25)10-11-26-2/h3-5,15-16H,6-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: XLPDKPZTIZDMFJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49128985
• LogD (pH = 7.4): -0.49128953
• Log P: -0.49128953
• 摩尔折射率: 99.7489 cm^3
• 极化性: 37.417732 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6