2-cyclopropyl-8-[(1-ethyl-1H-indol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 614553
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c3ccn(c3ccc1)CC)CCC2)C1CC1
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C23H31N3O/c1-2-25-14-10-20-18(5-3-6-21(20)25)15-24-13-4-11-23(16-24)12-9-22(27)26(17-23)19-7-8-19/h3,5-6,10,14,19H,2,4,7-9,11-13,15-17H2,1H3
• InChIKey: OWHJJSIWYZCMOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(1-ethyl-1H-indol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(1-ethylindol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(1-ethyl-1H-indol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.24135917
• LogD (pH = 7.4): 1.155184
• Log P: 3.0999038
• 摩尔折射率: 109.5518 cm^3
• 极化性: 43.65968 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.68
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4