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

• ChemBase编号: 794512
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H31N3O2/c1-4-24-15(3)9-14(2)19(21(24)26)20(25)23-12-17-7-8-18(13-23)22(11-17)10-16-5-6-16/h9,16-18H,4-8,10-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: DQSCGQPRVMDADV-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8320938
• LogD (pH = 7.4): -0.36012605
• Log P: 1.4682155
• 摩尔折射率: 105.2951 cm^3
• 极化性: 39.952007 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: 2.18
• LOG S: -3.67
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4