(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 729606
• 分子式: C17H29N5O4S
• 平均质量: 399.50826
• 单一同位素质量: 399.19402543
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C(=O)CCn1nccc1C)C2)O)N(C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O)CCn1nccc1C
• InChI: InChI=1S/C17H29N5O4S/c1-14-4-8-18-22(14)9-5-16(23)20-10-6-17(24)7-11-21(13-15(17)12-20)27(25,26)19(2)3/h4,8,15,24H,5-7,9-13H2,1-3H3/t15-,17-/m1/s1
• InChIKey: RQYKZVMSVFWXTB-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[3-(5-methylpyrazol-1-yl)propanoyl]-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1883485
• LogD (pH = 7.4): -2.1879675
• Log P: -2.1879625
• 摩尔折射率: 113.1724 cm^3
• 极化性: 40.143436 Å^3
• 极化表面积: 98.98 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: 5
• 质子供体: 1
• Log P: -1.47
• LOG S: -2.17
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 3