1-{2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 569228
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)Cn2ccc(=O)cc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=c1ccn(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H25N3O2/c22-17-5-7-19(8-6-17)13-18(23)21-11-15-3-4-16(12-21)20(10-15)9-14-1-2-14/h5-8,14-16H,1-4,9-13H2/t15-,16-/m1/s1
• InChIKey: KHCIZQMUOGZILK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.410717
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9124299
• LogD (pH = 7.4): -0.16332954
• Log P: 0.97297543
• 摩尔折射率: 90.4248 cm^3
• 极化性: 34.4304 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: 1.01
• LOG S: -2.36
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4