3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 607834
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CCC(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-27-21-8-5-18(6-9-21)14-23-15-19-4-7-20(17-23)25(16-19)13-10-22(26)24-11-2-3-12-24/h5-6,8-9,19-20H,2-4,7,10-17H2,1H3/t19-,20+/m0/s1
• InChIKey: ULRREGMNNXDHSF-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[3-oxo-3-(1-pyrrolidinyl)propyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5311378
• LogD (pH = 7.4): 0.67673826
• Log P: 1.9353801
• 摩尔折射率: 108.876 cm^3
• 极化性: 42.544563 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6