N-[(2R)-1-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl]acetamide

• ChemBase编号: 728737
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](NC(=O)C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: CC(=O)N[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)C
• InChI: InChI=1S/C19H29N5O3/c1-14(22-15(2)25)18(27)23-9-6-19(7-10-23)5-3-17(26)24(12-19)8-4-16-11-20-13-21-16/h11,13-14H,3-10,12H2,1-2H3,(H,20,21)(H,22,25)/t14-/m1/s1
• InChIKey: IKNKDYTWQVCDAN-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-1-oxopropan-2-yl]acetamide
• 别名: N-((1R)-2-{2-[2-(1H-imidazol-4-yl)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-1-methyl-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.683383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0994449
• LogD (pH = 7.4): -1.3624313
• Log P: -1.3104241
• 摩尔折射率: 100.4634 cm^3
• 极化性: 38.82679 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.69
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5