7-[(3-methoxyphenyl)methyl]-2-(2-methoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 334132
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)c2c(nccc2)OC)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)c1cccnc1OC
• InChI: InChI=1S/C23H27N3O4/c1-29-18-7-3-6-17(14-18)15-25-12-5-9-23(22(25)28)10-13-26(16-23)21(27)19-8-4-11-24-20(19)30-2/h3-4,6-8,11,14H,5,9-10,12-13,15-16H2,1-2H3
• InChIKey: KXAIGVFQRMTRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(2-methoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(2-methoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(2-methoxy-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0089989
• LogD (pH = 7.4): 2.009062
• Log P: 2.009063
• 摩尔折射率: 113.2383 cm^3
• 极化性: 43.238888 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.81
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3