3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 630802
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H25N3O3/c1-12(23)21-9-13-6-7-15(11-21)22(10-13)19(25)16-8-14-4-2-3-5-17(14)20-18(16)24/h8,13,15H,2-7,9-11H2,1H3,(H,20,24)/t13-,15+/m0/s1
• InChIKey: PIJUHEDLFMFZKM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.96338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16258907
• LogD (pH = 7.4): -0.16269144
• Log P: -0.16258629
• 摩尔折射率: 95.3018 cm^3
• 极化性: 35.978806 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.23
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1