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

• ChemBase编号: 444863
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)[C@H]2N(C[C@H](C2)N)C)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C20H30N4O2/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/h5-8,15-17H,9-12,21H2,1-4H3,(H,22,25)/t15-,16-,17-/m0/s1
• InChIKey: CTLQESOYTDSKCC-ULQDDVLXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.453588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4786544
• LogD (pH = 7.4): -1.3441405
• Log P: 0.59673095
• 摩尔折射率: 102.2266 cm^3
• 极化性: 40.11659 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: 1.17
• LOG S: -2.81
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3