1-ethyl-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 403585
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C25H30N4O2/c1-2-29-24(31)28(18-21-9-5-6-14-26-21)23(30)25(29)12-15-27(16-13-25)22-11-10-19-7-3-4-8-20(19)17-22/h3-9,14,22H,2,10-13,15-18H2,1H3
• InChIKey: JDNLSGFYPUTWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(2-pyridinylmethyl)-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6542486
• LogD (pH = 7.4): 0.6270345
• Log P: 2.754524
• 摩尔折射率: 119.9609 cm^3
• 极化性: 46.40483 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 2.12
• LOG S: -4.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3