1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 458663
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2ccc(CN3CCCC3)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-16(25)23-13-18-6-9-20(15-23)24(14-18)21(26)19-7-4-17(5-8-19)12-22-10-2-3-11-22/h4-5,7-8,18,20H,2-3,6,9-15H2,1H3/t18-,20+/m0/s1
• InChIKey: YHLCFUCPAVEKCA-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.976842
• LogD (pH = 7.4): -0.42285594
• Log P: 1.2625326
• 摩尔折射率: 103.1562 cm^3
• 极化性: 39.48506 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3