methyl (2R)-2-{[(1R,4aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]formamido}-5-carbamimidamidopentanoate hydrochloride

• ChemBase编号: 184482
• 分子式: C27H45ClN4O3
• 平均质量: 509.1242
• 单一同位素质量: 508.318019
• SMILES: [C@@]12(C([C@](C(=O)N[C@@H](C(=O)OC)CCCNC(=N)N)(CCC2)C)CC=C2C1CCC(=C2)C(C)C)C.Cl
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@]1(C)CCC[C@]2(C1CC=C1C2CCC(=C1)C(C)C)C)CCCNC(=N)N.Cl
• InChI: InChI=1S/C27H44N4O3.ClH/c1-17(2)18-9-11-20-19(16-18)10-12-22-26(20,3)13-7-14-27(22,4)24(33)31-21(23(32)34-5)8-6-15-30-25(28)29;/h10,16-17,20-22H,6-9,11-15H2,1-5H3,(H,31,33)(H4,28,29,30);1H/t20?,21-,22?,26-,27-;/m1./s1
• InChIKey: UNHXHQSEXQZURC-SSYVPITPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{[(1R,4aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]formamido}-5-carbamimidamidopentanoate hydrochloride
• IUPAC传统名: methyl (2R)-2-{[(1R,4aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]formamido}-5-carbamimidamidopentanoate hydrochloride

登记号

• PubChem SID: 164240392
• PubChem CID: 52993373

理论计算性质

• LogD (pH = 5.5): 1.2362612
• LogD (pH = 7.4): 1.23962
• Log P: 3.3334053
• 摩尔折射率: 146.7065 cm^3
• 极化性: 52.761066 Å^3
• 极化表面积: 117.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.678777
• 质子受体: 5
• 质子供体: 4

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Diastereomers & Conformers
• 分类: Rare Derivatives of Natural Compounds