(1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 569837
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C(=O)c2c(N3CCCC3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1N1CCCC1)C
• InChI: InChI=1S/C23H33N3O/c1-18(2)11-14-25-15-19-9-10-20(25)17-26(16-19)23(27)21-7-3-4-8-22(21)24-12-5-6-13-24/h3-4,7-8,11,19-20H,5-6,9-10,12-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: IIRCWJYMOBMPPD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(pyrrolidin-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[2-(1-pyrrolidinyl)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): 0.80880475
• LogD (pH = 7.4): 2.5781293
• Log P: 3.5635314
• 摩尔折射率: 113.8891 cm^3
• 极化性: 42.877155 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.42
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4