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

• ChemBase编号: 734081
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CN(Cc1ccncc1)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CN(Cc1ccncc1)C)O
• InChI: InChI=1S/C19H29N3O3/c1-18(25-3)12-16(23)19(18)6-10-22(11-7-19)17(24)14-21(2)13-15-4-8-20-9-5-15/h4-5,8-9,16,23H,6-7,10-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: DBYICQCTPCCLBT-AEFFLSMTSA-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-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[N-methyl-N-(4-pyridinylmethyl)glycyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.748585
• LogD (pH = 7.4): -0.48604006
• Log P: -0.37707487
• 摩尔折射率: 96.4853 cm^3
• 极化性: 37.80317 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.96
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5