(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 422819
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3c4c(nc(n3)C)CCC4)C2)(CC1)O)N(C)C
• Canonical SMILES: Cc1nc(N2CC[C@@]3([C@H](C2)CN(CC3)S(=O)(=O)N(C)C)O)c2c(n1)CCC2
• InChI: InChI=1S/C18H29N5O3S/c1-13-19-16-6-4-5-15(16)17(20-13)22-9-7-18(24)8-10-23(12-14(18)11-22)27(25,26)21(2)3/h14,24H,4-12H2,1-3H3/t14-,18-/m1/s1
• InChIKey: SOIQMJBKXIPZDD-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-decahydro-2,7-naphthyridine-2-sulfonamide
• IUPAC传统名: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
• 别名: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)octahydro-2,7-naphthyridine-2(1H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.383665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.89411896
• LogD (pH = 7.4): 0.10042194
• Log P: 0.15449345
• 摩尔折射率: 105.2079 cm^3
• 极化性: 40.554512 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -3.05
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 1