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

• ChemBase编号: 337608
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(n(c1=O)C)C(C)C)C
• InChI: InChI=1S/C22H33N3O2/c1-15(2)10-11-24-12-17-6-7-18(24)14-25(13-17)22(27)19-8-9-20(16(3)4)23(5)21(19)26/h8-10,16-18H,6-7,11-14H2,1-5H3/t17-,18-/m1/s1
• InChIKey: GLRNYPJRVJAILV-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54984164
• LogD (pH = 7.4): 1.1991178
• Log P: 2.3362103
• 摩尔折射率: 112.4363 cm^3
• 极化性: 42.282608 Å^3
• 极化表面积: 43.86 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: 2.87
• LOG S: -4.36
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4