1-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 650779
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H31N3O2/c1-16-4-2-7-21(26)24(16)11-10-20(25)23-14-18-8-9-19(15-23)22(13-18)12-17-5-3-6-17/h2,4,7,17-19H,3,5-6,8-15H2,1H3/t18-,19-/m1/s1
• InChIKey: FLHDVKRZCSYBCN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9287038
• LogD (pH = 7.4): -0.5979327
• Log P: 1.4403679
• 摩尔折射率: 105.5752 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.84
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5