2-[2-(dimethylamino)ethyl]-9-[(1R,2S)-2-propylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 411944
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: [C@@H]1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H35N3O2/c1-4-5-16-14-17(16)19(25)22-10-8-20(9-11-22)7-6-18(24)23(15-20)13-12-21(2)3/h16-17H,4-15H2,1-3H3/t16-,17+/m0/s1
• InChIKey: YRGMCEPROJQQMN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-[(1R,2S)-2-propylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(1R,2S)-2-propylcyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5784733
• LogD (pH = 7.4): 0.17684108
• Log P: 1.2762043
• 摩尔折射率: 100.5903 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6