(4aR,8aR)-7-[2-(benzenesulfonyl)ethyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 685714
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(CCN1C[C@H]2[C@](CCN(C(=O)N(C)C)C2)(CC1)O)c1ccccc1
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)CCS(=O)(=O)c1ccccc1)O)N(C)C
• InChI: InChI=1S/C19H29N3O4S/c1-20(2)18(23)22-11-9-19(24)8-10-21(14-16(19)15-22)12-13-27(25,26)17-6-4-3-5-7-17/h3-7,16,24H,8-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: JYLXPHCIWDUWDT-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[2-(benzenesulfonyl)ethyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[2-(benzenesulfonyl)ethyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[2-(phenylsulfonyl)ethyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4570456
• LogD (pH = 7.4): -0.5710039
• Log P: -0.5321772
• 摩尔折射率: 104.5468 cm^3
• 极化性: 41.468597 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.54
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4