1-[1-(hydroxymethyl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 506103
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C(=O)CCSC)CC(C2(CC1)CCN(Cc1ncccc1)CC2)CO
• Canonical SMILES: CSCCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C20H31N3O2S/c1-26-13-5-19(25)23-12-8-20(17(14-23)16-24)6-10-22(11-7-20)15-18-4-2-3-9-21-18/h2-4,9,17,24H,5-8,10-16H2,1H3
• InChIKey: BQVSCUKLDUWKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3-(methylsulfanyl)propan-1-one
• 别名: [3-[3-(methylthio)propanoyl]-9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8628274
• LogD (pH = 7.4): -0.08851909
• Log P: 0.71386665
• 摩尔折射率: 107.2661 cm^3
• 极化性: 42.00718 Å^3
• 极化表面积: 56.67 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: 0.33
• LOG S: -2.24
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6