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

• ChemBase编号: 575596
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)[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)c1ccccc1N1CCCC1
• InChI: InChI=1S/C22H32N4O2/c1-23(2)21(27)16-24-13-17-9-10-18(15-24)26(14-17)22(28)19-7-3-4-8-20(19)25-11-5-6-12-25/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3/t17-,18+/m0/s1
• InChIKey: PVFYNJHOOQFNRA-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34254697
• LogD (pH = 7.4): 1.1234643
• Log P: 1.3206781
• 摩尔折射率: 112.4711 cm^3
• 极化性: 42.473167 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.43
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4