2-(9-{[(furan-2-ylmethyl)carbamoyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)propanoic acid

• ChemBase编号: 634993
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NCc1occc1)CC2)C(C(=O)O)C
• Canonical SMILES: O=C(CN1CCC2(CC1)CCC(=O)N(C2)C(C(=O)O)C)NCc1ccco1
• InChI: InChI=1S/C19H27N3O5/c1-14(18(25)26)22-13-19(5-4-17(22)24)6-8-21(9-7-19)12-16(23)20-11-15-3-2-10-27-15/h2-3,10,14H,4-9,11-13H2,1H3,(H,20,23)(H,25,26)
• InChIKey: URLAPWNPZNRKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(9-{[(furan-2-ylmethyl)carbamoyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)propanoic acid
• IUPAC传统名: 2-(9-{[(furan-2-ylmethyl)carbamoyl]methyl}-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl)propanoic acid
• 别名: 2-(9-{2-[(2-furylmethyl)amino]-2-oxoethyl}-3-oxo-2,9-diazaspiro[5.5]undec-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.793523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.876111
• LogD (pH = 7.4): -3.1471155
• Log P: -2.8835073
• 摩尔折射率: 97.5357 cm^3
• 极化性: 37.901527 Å^3
• 极化表面积: 103.09 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: 2
• Log P: 0.57
• LOG S: -2.44
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6