8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 696806
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@H]([C@H](O)C)N)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C20H29N3O4/c1-14(24)18(21)19(26)22-8-6-20(7-9-22)11-17(25)23(13-20)12-15-4-3-5-16(10-15)27-2/h3-5,10,14,18,24H,6-9,11-13,21H2,1-2H3/t14-,18+/m1/s1
• InChIKey: IMRZUUXHCXVODT-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-L-threonyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.705649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8846211
• LogD (pH = 7.4): -1.1911669
• Log P: -0.5618602
• 摩尔折射率: 101.7123 cm^3
• 极化性: 39.908367 Å^3
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5