N,N-dimethyl-2-[(1S,5R)-6-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 452482
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1[nH]c2c(c(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-4-7-20-19(8-15)21(27)9-17(23-20)12-26-11-16-5-6-18(26)13-25(10-16)14-22(28)24(2)3/h4,7-9,16,18H,5-6,10-14H2,1-3H3,(H,23,27)/t16-,18+/m0/s1
• InChIKey: MCDLFIIMLNVWRR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(6-methyl-4-oxo-1H-quinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.464756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6093461
• LogD (pH = 7.4): 1.1652992
• Log P: 1.8628591
• 摩尔折射率: 114.7212 cm^3
• 极化性: 42.73734 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.81
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4