8-(cyclopentylmethyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 353103
• 分子式: C22H40N4O2
• 平均质量: 392.5786
• 单一同位素质量: 392.31512654
• SMILES: C1(=O)N(CC2(O1)CCN(CC1CCCC1)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)CC1CCCC1)C
• InChI: InChI=1S/C22H40N4O2/c1-19(2)25-14-11-23(12-15-25)13-16-26-18-22(28-21(26)27)7-9-24(10-8-22)17-20-5-3-4-6-20/h19-20H,3-18H2,1-2H3
• InChIKey: SWIVOXCCMOVBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopentylmethyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(cyclopentylmethyl)-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(cyclopentylmethyl)-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-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): -4.3579087
• LogD (pH = 7.4): -1.5182046
• Log P: 2.1242666
• 摩尔折射率: 113.6352 cm^3
• 极化性: 44.81391 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.57
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6