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

• ChemBase编号: 438099
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1ccc(cc1)C)O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H29N3O3S/c1-15-4-6-16(7-5-15)12-20-10-8-18(22)9-11-21(14-17(18)13-20)25(23,24)19(2)3/h4-7,17,22H,8-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: PFVOLJLNJLUTQU-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.385192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.173479
• LogD (pH = 7.4): -0.410464
• Log P: 0.2840286
• 摩尔折射率: 100.3036 cm^3
• 极化性: 39.876972 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: -0.02
• LOG S: -2.16
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2