(1R,3S)-7-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 762533
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCC2([C@](C[C@H]2O)(OC)C)CC1
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1c(C)n[nH]c1C1CC1)O
• InChI: InChI=1S/C18H27N3O3/c1-11-14(15(20-19-11)12-4-5-12)16(23)21-8-6-18(7-9-21)13(22)10-17(18,2)24-3/h12-13,22H,4-10H2,1-3H3,(H,19,20)/t13-,17+/m1/s1
• InChIKey: NGDDYEJCAQXONX-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 11.86211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13718666
• LogD (pH = 7.4): 0.13766429
• Log P: 0.13768518
• 摩尔折射率: 91.8931 cm^3
• 极化性: 34.76257 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3