(1S,5R)-3-(3-phenylpropyl)-6-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 617695
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nnc(o1)CN1[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C24H29N5O/c1-2-6-19(7-3-1)8-5-13-28-15-20-10-11-22(17-28)29(16-20)18-23-26-27-24(30-23)21-9-4-12-25-14-21/h1-4,6-7,9,12,14,20,22H,5,8,10-11,13,15-18H2/t20-,22+/m0/s1
• InChIKey: MZTZIQPXKMTJTI-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(3-phenylpropyl)-6-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(3-phenylpropyl)-6-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7767147
• LogD (pH = 7.4): 0.4933358
• Log P: 2.6512554
• 摩尔折射率: 129.6381 cm^3
• 极化性: 46.206333 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.44
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7