(4aS,8aR)-2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-decahydroisoquinoline

• ChemBase编号: 407083
• 分子式: C22H32N2O4S
• 平均质量: 420.56548
• 单一同位素质量: 420.20827851
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3C[C@H]4[C@H](CC3)CCCC4)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C22H32N2O4S/c1-29(26,27)24-13-10-20(11-14-24)28-21-8-4-7-18(15-21)22(25)23-12-9-17-5-2-3-6-19(17)16-23/h4,7-8,15,17,19-20H,2-3,5-6,9-14,16H2,1H3/t17-,19-/m0/s1
• InChIKey: DLGJNHMXVSZJMD-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-decahydroisoquinoline
• IUPAC传统名: (4aS,8aR)-2-{3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}-octahydro-1H-isoquinoline
• 别名: (4aS*,8aR*)-2-(3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7900755
• LogD (pH = 7.4): 1.7900758
• Log P: 1.7900758
• 摩尔折射率: 113.2783 cm^3
• 极化性: 44.604774 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.62
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3