3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 561993
• 分子式: C20H35N5O3
• 平均质量: 393.5236
• 单一同位素质量: 393.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1NCCC1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]1CCCN1
• InChI: InChI=1S/C20H35N5O3/c1-2-22-10-12-23(13-11-22)14-15-25-16-20(28-19(25)27)5-8-24(9-6-20)18(26)17-4-3-7-21-17/h17,21H,2-16H2,1H3/t17-/m1/s1
• InChIKey: NNGPLADXFSIETF-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2R)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-D-prolyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.684811
• LogD (pH = 7.4): -4.0832753
• Log P: -0.60892445
• 摩尔折射率: 107.7642 cm^3
• 极化性: 42.35955 Å^3
• 极化表面积: 68.36 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.12
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 5