8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 542272
• 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]1C[C@H](N)CC1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C22H39N5O3/c1-2-24-12-14-25(15-13-24)8-3-9-27-17-22(30-21(27)29)6-10-26(11-7-22)20(28)18-4-5-19(23)16-18/h18-19H,2-17,23H2,1H3/t18-,19+/m0/s1
• InChIKey: UOAMGYMZRVPRAO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1S,3R)-3-aminocyclopentanecarbonyl]-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-3-[3-(4-ethylpiperazin-1-yl)propyl]-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): -6.4914694
• LogD (pH = 7.4): -4.3590245
• Log P: -0.4998358
• 摩尔折射率: 117.1372 cm^3
• 极化性: 46.034775 Å^3
• 极化表面积: 82.35 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: 0.0
• LOG S: -3.58
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 6