8-[(2R)-2-hydroxypropanoyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 713850
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](O)C)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: C[C@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(CCc1ccccc1)C)O
• InChI: InChI=1S/C21H31N3O4/c1-17(25)19(26)23-12-9-21(10-13-23)16-24(20(27)28-21)15-14-22(2)11-8-18-6-4-3-5-7-18/h3-7,17,25H,8-16H2,1-2H3/t17-/m1/s1
• InChIKey: VAXFGLACKZRWIH-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2R)-2-hydroxypropanoyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2R)-2-hydroxypropanoyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2R)-2-hydroxypropanoyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.475116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0456982
• LogD (pH = 7.4): -0.29361534
• Log P: 0.8255942
• 摩尔折射率: 107.1086 cm^3
• 极化性: 41.689262 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.53
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7