1-[9-(cyclopropylmethyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 513834
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C(=O)CCc2n(ncc2)C)CC(C2(CC1)CCN(CC1CC1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC1CC1)C(=O)CCc1ccnn1C
• InChI: InChI=1S/C21H34N4O2/c1-23-19(6-10-22-23)4-5-20(27)25-13-9-21(18(15-25)16-26)7-11-24(12-8-21)14-17-2-3-17/h6,10,17-18,26H,2-5,7-9,11-16H2,1H3
• InChIKey: AHJNQENAOWJZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.412909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0499182
• LogD (pH = 7.4): -1.7180195
• Log P: 0.31889027
• 摩尔折射率: 118.4512 cm^3
• 极化性: 41.373924 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6