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

• ChemBase编号: 564458
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[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)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H25N5O2/c1-23(2)19(26)13-24-10-14-3-5-16(12-24)25(11-14)20(27)15-4-6-17-18(9-15)22-8-7-21-17/h4,6-9,14,16H,3,5,10-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CBSGEPBIJSZEFR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(quinoxaline-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-6-(6-quinoxalinylcarbonyl)-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): -1.4760354
• LogD (pH = 7.4): -0.044855025
• Log P: 0.13266934
• 摩尔折射率: 101.8939 cm^3
• 极化性: 40.42242 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.87
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3