2-ethyl-1-{4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 335640
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12(N(CCN(C2)C/C=C/c2occc2)C)CCN(C(=O)C(CC)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CN(C/C=C/c1ccco1)CCN2C)CC
• InChI: InChI=1S/C22H35N3O2/c1-4-19(5-2)21(26)25-13-10-22(11-14-25)18-24(16-15-23(22)3)12-6-8-20-9-7-17-27-20/h6-9,17,19H,4-5,10-16,18H2,1-3H3/b8-6+
• InChIKey: QWWMRBGWSKXRKE-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{4-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-(2-ethylbutanoyl)-4-[(2E)-3-(2-furyl)prop-2-en-1-yl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23268904
• LogD (pH = 7.4): 1.4927988
• Log P: 2.742053
• 摩尔折射率: 111.3756 cm^3
• 极化性: 42.982883 Å^3
• 极化表面积: 39.93 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: 3.54
• LOG S: -4.95
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6