(2S,4R)-4-amino-N-ethyl-1-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 471770
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCSC4)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc2c(c1)c1CSCCc1[nH]2)N
• InChI: InChI=1S/C19H24N4O2S/c1-2-21-18(24)17-8-12(20)9-23(17)19(25)11-3-4-15-13(7-11)14-10-26-6-5-16(14)22-15/h3-4,7,12,17,22H,2,5-6,8-10,20H2,1H3,(H,21,24)/t12-,17+/m1/s1
• InChIKey: XTMYHXNZHWECDL-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{1H,3H,4H,5H-thiopyrano[4,3-b]indole-8-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-(1,3,4,5-tetrahydrothiopyrano[4,3-b]indol-8-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.078308
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4565027
• LogD (pH = 7.4): -1.2544397
• Log P: 0.48313832
• 摩尔折射率: 104.6723 cm^3
• 极化性: 41.034145 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: -0.36
• LOG S: -2.92
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3