[3-(1H-imidazol-4-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 860611
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1c(c[nH]c1)CN1CC(C2(CC1)CCN(Cc1ccncc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccncc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H29N5O/c26-15-18-13-25(14-19-11-22-16-23-19)10-5-20(18)3-8-24(9-4-20)12-17-1-6-21-7-2-17/h1-2,6-7,11,16,18,26H,3-5,8-10,12-15H2,(H,22,23)
• InChIKey: COUPSBCYYQRGRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-4-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(1H-imidazol-4-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: [3-(1H-imidazol-4-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.907314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2083845
• LogD (pH = 7.4): -1.8518163
• Log P: 0.034832124
• 摩尔折射率: 103.4811 cm^3
• 极化性: 40.146767 Å^3
• 极化表面积: 68.28 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: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: 0.45
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5