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

• ChemBase编号: 617981
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: N1(CC(C2(CC1)CCN(Cc1cnccc1)CC2)CO)Cc1cscc1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccnc1)Cc1cscc1
• InChI: InChI=1S/C21H29N3OS/c25-16-20-15-24(14-19-3-11-26-17-19)10-6-21(20)4-8-23(9-5-21)13-18-2-1-7-22-12-18/h1-3,7,11-12,17,20,25H,4-6,8-10,13-16H2
• InChIKey: BWAADFQEMKOCTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0798826
• LogD (pH = 7.4): -0.7823405
• Log P: 1.8522722
• 摩尔折射率: 108.1543 cm^3
• 极化性: 41.98208 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -0.6
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5