(2S,4S)-4-amino-N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 487239
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)N1Cc2c(CC1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)N1CCc2c(C1)cccc2)N
• InChI: InChI=1S/C15H22N4O3S/c1-17-15(20)14-8-13(16)10-19(14)23(21,22)18-7-6-11-4-2-3-5-12(11)9-18/h2-5,13-14H,6-10,16H2,1H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: KPRSKDYHAYLKGD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.216676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0080934
• LogD (pH = 7.4): -2.7842643
• Log P: -1.0743469
• 摩尔折射率: 87.4158 cm^3
• 极化性: 34.967213 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.97
• LOG S: -1.29
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 1