1-ethyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 771763
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-21-8-5-16(11-19(21)24)20(25)23-13-15-3-4-18(23)14-22(12-15)17-6-9-26-10-7-17/h5,8,11,15,17-18H,2-4,6-7,9-10,12-14H2,1H3/t15-,18+/m0/s1
• InChIKey: DYCUORXUOLBCDA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.336052
• LogD (pH = 7.4): -2.0574813
• Log P: 0.051201135
• 摩尔折射率: 101.6524 cm^3
• 极化性: 38.813026 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3