2-cyclopropyl-8-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 390578
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CN2CC3(CN(C(=O)CC3)C3CC3)CCC2)c2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c1cccc2)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H29N3O2/c26-20-8-11-22(16-25(20)18-6-7-18)10-3-12-23(15-22)14-21(27)24-13-9-17-4-1-2-5-19(17)24/h1-2,4-5,18H,3,6-16H2
• InChIKey: RCIRDXUEMWYJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.544086
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36034918
• LogD (pH = 7.4): 1.2227514
• Log P: 1.5124246
• 摩尔折射率: 104.9948 cm^3
• 极化性: 40.806156 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3