3-chloro-5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 539854
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H22ClN5O2/c1-11-16(22-10-21-11)9-23-6-12-2-3-14(8-23)24(7-12)18(26)13-4-15(19)17(25)20-5-13/h4-5,10,12,14H,2-3,6-9H2,1H3,(H,20,25)(H,21,22)/t12-,14+/m0/s1
• InChIKey: IGBLARLJKZZNQW-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.261976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6239216
• LogD (pH = 7.4): -0.7975854
• Log P: -0.373745
• 摩尔折射率: 100.3593 cm^3
• 极化性: 37.857227 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.38
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3