1,4,6-trimethyl-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 448984
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-10-16(2)24(3)21(27)20(15)22(28)26-12-17-7-8-19(26)14-25(11-17)13-18-6-4-5-9-23-18/h4-6,9-10,17,19H,7-8,11-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: ZHMJWJNLMOTTSA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• 别名: 1,4,6-trimethyl-3-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-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): -0.9478014
• LogD (pH = 7.4): 0.63211393
• Log P: 0.91910285
• 摩尔折射率: 110.538 cm^3
• 极化性: 42.00791 Å^3
• 极化表面积: 56.75 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: 0.74
• LOG S: -1.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3