8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 587697
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nnc(o1)CN1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1)C1CC1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C21H27N5O2/c27-19-7-9-21(15-26(19)12-17-4-1-2-10-22-17)8-3-11-25(14-21)13-18-23-24-20(28-18)16-5-6-16/h1-2,4,10,16H,3,5-9,11-15H2
• InChIKey: NOWJOKCCWURSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9672818
• LogD (pH = 7.4): 0.37061855
• Log P: 0.5008331
• 摩尔折射率: 105.6348 cm^3
• 极化性: 40.396683 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.09
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5