1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 564301
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CN1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C21H30N2O3/c1-20(26-2)13-18(24)21(20)8-11-23(12-9-21)19(25)15-22-10-7-16-5-3-4-6-17(16)14-22/h3-6,18,24H,7-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: XBXXAOCXKLZDSX-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethanone
• 别名: (1R*,3S*)-7-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91488945
• LogD (pH = 7.4): 0.6280204
• Log P: 0.8804861
• 摩尔折射率: 101.9518 cm^3
• 极化性: 39.730545 Å^3
• 极化表面积: 53.01 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: 2.18
• LOG S: -3.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3