2-{2-oxo-8-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 428110
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(N3CCCC3)CCCC1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C19H29N3O5/c23-15(24)13-21-14-18(27-17(21)26)7-11-20(12-8-18)16(25)19(5-1-2-6-19)22-9-3-4-10-22/h1-14H2,(H,23,24)
• InChIKey: MUVGDIHQQXOHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-8-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {2-oxo-8-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {2-oxo-8-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2313004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3321555
• LogD (pH = 7.4): -2.337057
• Log P: -2.3310223
• 摩尔折射率: 97.0334 cm^3
• 极化性: 38.0592 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.19
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4