(3S,4aS,8aS)-2-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide

• ChemBase编号: 621969
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(C(=O)[C@H]2N(C[C@H](C2)N)C)[C@H](C(=O)NC(C)(C)C)C[C@H]2[C@@H](C1)CCCC2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C20H36N4O2/c1-20(2,3)22-18(25)16-9-13-7-5-6-8-14(13)11-24(16)19(26)17-10-15(21)12-23(17)4/h13-17H,5-12,21H2,1-4H3,(H,22,25)/t13-,14+,15-,16-,17-/m0/s1
• InChIKey: XYGYQSCPZWSNMS-QEOTZNIISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4aS,8aS)-2-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S,4aS,8aS)-2-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-N-tert-butyl-octahydro-1H-isoquinoline-3-carboxamide
• 别名: (3S,4aS,8aS)-2-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]carbonyl}-N-(tert-butyl)decahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.606788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3088248
• LogD (pH = 7.4): -1.1804727
• Log P: 0.7601388
• 摩尔折射率: 102.8664 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3