N-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 365484
• 分子式: C14H26N2O4S
• 平均质量: 318.43224
• 单一同位素质量: 318.16132832
• SMILES: S(=O)(=O)(N(CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H26N2O4S/c1-15(21(2,19)20)9-6-13(17)16-10-8-14(18)7-4-3-5-12(14)11-16/h12,18H,3-11H2,1-2H3/t12-,14-/m0/s1
• InChIKey: FYGYZZKPEYDTFS-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]-3-oxopropyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.470226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.151167
• LogD (pH = 7.4): -1.1511669
• Log P: -1.1511668
• 摩尔折射率: 80.3616 cm^3
• 极化性: 32.27236 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.09
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3