3-cyclopentyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 680219
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CCC2CCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCC1CCCC1
• InChI: InChI=1S/C21H31N3O/c25-21(8-6-17-3-1-2-4-17)24-15-19-5-7-20(24)16-23(14-19)13-18-9-11-22-12-10-18/h9-12,17,19-20H,1-8,13-16H2/t19-,20+/m0/s1
• InChIKey: ZVORPVJXOHFQAF-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-cyclopentylpropanoyl)-3-(4-pyridinylmethyl)-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): 0.16463032
• LogD (pH = 7.4): 1.9314035
• Log P: 2.643174
• 摩尔折射率: 100.3638 cm^3
• 极化性: 39.44505 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.93
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5