1-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one

• ChemBase编号: 549943
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(CN3CC4(N(CC3)C)CCN(C(=O)C(C)C)CC4)cccc1non2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)Cc1cccc2c1non2)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)19(26)25-9-7-20(8-10-25)14-24(12-11-23(20)3)13-16-5-4-6-17-18(16)22-27-21-17/h4-6,15H,7-14H2,1-3H3
• InChIKey: PEUKFGQWAFNESF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl]-2-methylpropan-1-one
• 别名: 4-(2,1,3-benzoxadiazol-4-ylmethyl)-9-isobutyryl-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5439234
• LogD (pH = 7.4): 0.14063974
• Log P: 1.5327761
• 摩尔折射率: 105.5409 cm^3
• 极化性: 41.553547 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 3