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

• ChemBase编号: 723476
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCc1[nH]c(=O)cc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H27N3O2/c1-2-16-7-15(8-18(23)20-16)19(24)22-11-14-5-6-17(12-22)21(10-14)9-13-3-4-13/h7-8,13-14,17H,2-6,9-12H2,1H3,(H,20,23)/t14-,17-/m1/s1
• InChIKey: LLIFHRZLSVTIDJ-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.946369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.285465
• LogD (pH = 7.4): -0.813373
• Log P: 0.9050761
• 摩尔折射率: 95.8167 cm^3
• 极化性: 36.27035 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4