3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(1r,4r)-4-methylcyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 453360
• 分子式: C23H40N4O3
• 平均质量: 420.5887
• 单一同位素质量: 420.31004116
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1CC[C@H](CC1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1CC[C@H](CC1)C
• InChI: InChI=1S/C23H40N4O3/c1-3-24-12-14-25(15-13-24)16-17-27-18-23(30-22(27)29)8-10-26(11-9-23)21(28)20-6-4-19(2)5-7-20/h19-20H,3-18H2,1-2H3/t19-,20-
• InChIKey: RHUOVSYWTKJERS-MXVIHJGJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(1r,4r)-4-methylcyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(1r,4r)-4-methylcyclohexanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(trans-4-methylcyclohexyl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.203523
• LogD (pH = 7.4): 0.54933375
• Log P: 1.6653925
• 摩尔折射率: 118.0944 cm^3
• 极化性: 46.344887 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.43
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5