(3S)-N-tert-butyl-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 372539
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H26N4OS/c1-19(2,3)22-17(24)16-9-13-7-5-6-8-14(13)10-23(16)11-15-12-25-18(20-4)21-15/h5-8,12,16H,9-11H2,1-4H3,(H,20,21)(H,22,24)/t16-/m0/s1
• InChIKey: HGPXQKVFOOVYQD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.120283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3729138
• LogD (pH = 7.4): 2.7298102
• Log P: 2.7369297
• 摩尔折射率: 103.2306 cm^3
• 极化性: 39.241493 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5