1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 842692
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)CCCc1cccnc1
• InChI: InChI=1S/C28H37N5O2/c1-2-33-27(35)32(18-6-8-23-7-5-15-29-21-23)26(34)28(33)13-19-30(20-14-28)22-24-9-11-25(12-10-24)31-16-3-4-17-31/h5,7,9-12,15,21H,2-4,6,8,13-14,16-20,22H2,1H3
• InChIKey: YACYVPDLVRUOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-[4-(1-pyrrolidinyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11984325
• LogD (pH = 7.4): 1.6693518
• Log P: 3.0872378
• 摩尔折射率: 139.4729 cm^3
• 极化性: 53.22338 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.25
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 7