{3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 347758
• 分子式: C20H33ClN4O
• 平均质量: 380.95522
• 单一同位素质量: 380.23428938
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(C2(CCN(CC2)C2CCCC2)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCCC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C20H33ClN4O/c1-15-19(21)18(23-22-15)13-24-9-6-20(16(12-24)14-26)7-10-25(11-8-20)17-4-2-3-5-17/h16-17,26H,2-14H2,1H3,(H,22,23)
• InChIKey: UZVISKBNBRBNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.734185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.27216
• LogD (pH = 7.4): -0.2039738
• Log P: 1.8793314
• 摩尔折射率: 107.9672 cm^3
• 极化性: 41.75053 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.16
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4