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

• ChemBase编号: 407933
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(c1nc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)c1cccc(n1)C(F)(F)F)O
• InChI: InChI=1S/C16H21F3N2O2/c1-14(23-2)10-12(22)15(14)6-8-21(9-7-15)13-5-3-4-11(20-13)16(17,18)19/h3-5,12,22H,6-10H2,1-2H3/t12-,14+/m1/s1
• InChIKey: COTUCIBWJRMXAU-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6647005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5285099
• LogD (pH = 7.4): 2.5293252
• Log P: 2.5293357
• 摩尔折射率: 80.5862 cm^3
• 极化性: 29.99405 Å^3
• 极化表面积: 45.59 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3