(1R,3S)-3-methoxy-7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 865653
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(Cc1c(cc3c(c1)OCO3)OC)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)Cc1cc2OCOc2cc1OC)O
• InChI: InChI=1S/C19H27NO5/c1-18(23-3)10-17(21)19(18)4-6-20(7-5-19)11-13-8-15-16(25-12-24-15)9-14(13)22-2/h8-9,17,21H,4-7,10-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: VOCMNFZIFFKAJN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1516128
• LogD (pH = 7.4): 0.5926534
• Log P: 1.1877669
• 摩尔折射率: 93.1721 cm^3
• 极化性: 36.965057 Å^3
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.14
• 极化表面积: 60.39 Å^2
• 可自由旋转的化学键: 4