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

• ChemBase编号: 818017
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(Cc2nc3c(nc2C)cccc3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H29N5O/c1-15-20(23-19-7-5-4-6-18(19)22-15)13-26-11-16-8-9-17(26)12-25(10-16)14-21(27)24(2)3/h4-7,16-17H,8-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LIHVXKHMOVPZQW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6652964
• LogD (pH = 7.4): 0.12432176
• Log P: 0.98891574
• 摩尔折射率: 105.6341 cm^3
• 极化性: 42.736504 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4