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

• ChemBase编号: 617591
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)[C@@H](N)[C@H](CC)C)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC)N)C
• InChI: InChI=1S/C22H33N3O3/c1-4-16(2)20(23)21(27)24-10-8-22(9-11-24)13-19(26)25(15-22)14-17-6-5-7-18(12-17)28-3/h5-7,12,16,20H,4,8-11,13-15,23H2,1-3H3/t16-,20-/m0/s1
• InChIKey: WHDNJBMOQMGUKP-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.314737
• LogD (pH = 7.4): 0.27303573
• Log P: 1.4005386
• 摩尔折射率: 109.3464 cm^3
• 极化性: 42.952488 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.97
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6