3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 556613
• 分子式: C22H39N5O3
• 平均质量: 421.57676
• 单一同位素质量: 421.30529013
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1NCCC1)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCCN1CCN(CC1)C(C)C)CCN(CC2)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C22H39N5O3/c1-18(2)25-15-13-24(14-16-25)9-4-10-27-17-22(30-21(27)29)6-11-26(12-7-22)20(28)19-5-3-8-23-19/h18-19,23H,3-17H2,1-2H3/t19-/m0/s1
• InChIKey: MWUKTUQHAPAWIT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-L-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): -6.462641
• LogD (pH = 7.4): -3.958398
• Log P: -0.1323897
• 摩尔折射率: 117.0484 cm^3
• 极化性: 46.034775 Å^3
• 极化表面积: 68.36 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: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.81
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6