1-{9-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethan-1-one

• ChemBase编号: 376015
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: n1c(cc([nH]1)CN1CCC2(C(CN(C(=O)COC)CC2)CO)CC1)C1CC1
• Canonical SMILES: COCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C20H32N4O3/c1-27-14-19(26)24-9-6-20(16(11-24)13-25)4-7-23(8-5-20)12-17-10-18(22-21-17)15-2-3-15/h10,15-16,25H,2-9,11-14H2,1H3,(H,21,22)
• InChIKey: CYWOLGWAPOZHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{9-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethanone
• 别名: [9-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-(methoxyacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.405094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7996802
• LogD (pH = 7.4): -1.0276449
• Log P: -0.24684612
• 摩尔折射率: 104.873 cm^3
• 极化性: 40.241478 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.21
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6