(1R,3S)-7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 692041
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)Cc1cnn(c1C1CC1)C)O
• InChI: InChI=1S/C18H29N3O2/c1-3-23-16-10-15(22)18(16)6-8-21(9-7-18)12-14-11-19-20(2)17(14)13-4-5-13/h11,13,15-16,22H,3-10,12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: XFJJZJDWIOTVPJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.681801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0054102
• LogD (pH = 7.4): -0.25012347
• Log P: 0.8496267
• 摩尔折射率: 102.2989 cm^3
• 极化性: 35.249813 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.26
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5