8-(6-aminopyrimidin-4-yl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 729440
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)N)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ncnc(c1)N
• InChI: InChI=1S/C19H22ClN5O/c20-15-3-1-14(2-4-15)11-25-12-19(10-18(25)26)5-7-24(8-6-19)17-9-16(21)22-13-23-17/h1-4,9,13H,5-8,10-12H2,(H2,21,22,23)
• InChIKey: XZQFCPYYHUWLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-aminopyrimidin-4-yl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6-aminopyrimidin-4-yl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(6-amino-4-pyrimidinyl)-2-(4-chlorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7466017
• LogD (pH = 7.4): 2.06857
• Log P: 2.2862608
• 摩尔折射率: 104.4568 cm^3
• 极化性: 38.608765 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.86
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3