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

• ChemBase编号: 452085
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-14(2)19-9-8-18(20(25)22-19)21(26)24-12-16-6-7-17(13-24)23(11-16)10-15-4-3-5-15/h8-9,14-17H,3-7,10-13H2,1-2H3,(H,22,25)/t16-,17-/m1/s1
• InChIKey: ZBNYIUBWDGVBKN-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.717443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3907559
• LogD (pH = 7.4): -0.055224694
• Log P: 1.8009838
• 摩尔折射率: 104.9644 cm^3
• 极化性: 39.952007 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: 2.15
• LOG S: -3.64
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4