(1R,3S)-3-methoxy-7-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 378430
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(Cc1cc3c(cc1C)OCCO3)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)Cc1cc2OCCOc2cc1C)O
• InChI: InChI=1S/C19H27NO4/c1-13-9-15-16(24-8-7-23-15)10-14(13)12-20-5-3-19(4-6-20)17(21)11-18(19)22-2/h9-10,17-18,21H,3-8,11-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: ZPIZNTWSZFXHGJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3996062
• LogD (pH = 7.4): 0.35318327
• Log P: 1.468182
• 摩尔折射率: 92.3024 cm^3
• 极化性: 36.19805 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 1.45
• LOG S: -1.86
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3