4-({[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 213304
• 分子式: C30H34N4O6
• 平均质量: 546.61416
• 单一同位素质量: 546.24783483
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)NCC2CC[C@@H](C(=O)O)CC2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C30H34N4O6/c35-26(31-18-20-12-14-21(15-13-20)29(38)39)24-11-6-16-33(24)28(37)25(17-19-7-2-1-3-8-19)34-27(36)22-9-4-5-10-23(22)32-30(34)40/h1-5,7-10,20-21,24-25H,6,11-18H2,(H,31,35)(H,32,40)(H,38,39)/t20?,21-,24-,25-/m0/s1
• InChIKey: JVLCYFZXODGWLB-CXLHKDEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-({[(2S)-1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164269214
• PubChem CID: 16404983

理论计算性质

• Acid pKa: 4.2777357
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.5681937
• LogD (pH = 7.4): 0.8344709
• Log P: 3.8136053
• 摩尔折射率: 147.5606 cm^3
• 极化性: 56.06194 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds