8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 559420
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)CCc1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O4/c24-16-12-17(21-13-16)18(25)22-10-7-20(8-11-22)14-23(19(26)27-20)9-6-15-4-2-1-3-5-15/h1-5,16-17,21,24H,6-14H2/t16-,17+/m1/s1
• InChIKey: USFKPKQDHXBQMQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4R)-4-hydroxy-L-prolyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0621278
• LogD (pH = 7.4): -1.7006466
• Log P: 0.03394019
• 摩尔折射率: 99.6319 cm^3
• 极化性: 39.2062 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4