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

• ChemBase编号: 648385
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H33N3O3/c1-15(2)20-7-6-19(21(26)23(20)3)22(27)25-13-16-4-5-18(25)14-24(12-16)17-8-10-28-11-9-17/h6-7,15-18H,4-5,8-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: SOTCBEAKNGSKLM-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4511023
• LogD (pH = 7.4): -1.1725314
• Log P: 0.9361503
• 摩尔折射率: 111.7936 cm^3
• 极化性: 42.490807 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: 2.89
• LOG S: -4.49
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3