(4aR,8aR)-4a-hydroxy-7-(1H-indol-5-ylmethyl)-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 703728
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c([nH]cc2)cc1)O)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc2c(c1)cc[nH]2)O)C
• InChI: InChI=1S/C19H28N4O3S/c1-21(2)27(25,26)23-10-7-19(24)6-9-22(13-17(19)14-23)12-15-3-4-18-16(11-15)5-8-20-18/h3-5,8,11,17,20,24H,6-7,9-10,12-14H2,1-2H3/t17-,19-/m1/s1
• InChIKey: CUUTZUTZEVBEFR-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-7-(1H-indol-5-ylmethyl)-N,N-dimethyl-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-7-(1H-indol-5-ylmethyl)-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-7-(1H-indol-5-ylmethyl)-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.381095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.70878
• LogD (pH = 7.4): -0.9358984
• Log P: -0.13063082
• 摩尔折射率: 106.3489 cm^3
• 极化性: 43.30494 Å^3
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -1.89
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 2