8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 682672
• 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](NC)CO)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC)CO
• InChI: InChI=1S/C20H29N3O4/c1-21-17(13-24)19(26)22-8-6-20(7-9-22)11-18(25)23(14-20)12-15-4-3-5-16(10-15)27-2/h3-5,10,17,21,24H,6-9,11-14H2,1-2H3/t17-/m0/s1
• InChIKey: OMCSSYJKOBNVAK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2S)-3-hydroxy-2-(methylamino)propanoyl]-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-(N-methyl-L-seryl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.91085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2453048
• LogD (pH = 7.4): -1.5356362
• Log P: -0.54585487
• 摩尔折射率: 102.0681 cm^3
• 极化性: 39.908367 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.69
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6