7-(cyclopropylmethyl)-2-(2-ethoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 572677
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c(nccc2)OCC)CC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c1-2-26-17-16(5-3-10-21-17)18(24)23-12-9-20(14-23)8-4-11-22(19(20)25)13-15-6-7-15/h3,5,10,15H,2,4,6-9,11-14H2,1H3
• InChIKey: LVDLWQQPRUXKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-ethoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-ethoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-ethoxypyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5795858
• LogD (pH = 7.4): 1.5796456
• Log P: 1.5796463
• 摩尔折射率: 98.8531 cm^3
• 极化性: 37.772068 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5