(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(3-methylthiophen-2-yl)methyl]-decahydro-2,7-naphthyridine-2-sulfonamide

• ChemBase编号: 356430
• 分子式: C16H27N3O3S2
• 平均质量: 373.53388
• 单一同位素质量: 373.14938374
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1c(ccs1)C)O)N(C)C
• Canonical SMILES: Cc1ccsc1CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C16H27N3O3S2/c1-13-4-9-23-15(13)12-18-7-5-16(20)6-8-19(11-14(16)10-18)24(21,22)17(2)3/h4,9,14,20H,5-8,10-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: VASRRHWDKWXVRO-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5480146
• LogD (pH = 7.4): -0.778201
• Log P: 0.19690995
• 摩尔折射率: 97.1935 cm^3
• 极化性: 38.562828 Å^3
• 极化表面积: 64.09 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: 1
• Log P: -0.35
• LOG S: -1.93
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2