7-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 480279
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC2(CNCC2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C18H21N5O/c24-17(23-9-1-4-18(13-23)5-8-20-12-18)15-10-21-16(22-11-15)14-2-6-19-7-3-14/h2-3,6-7,10-11,20H,1,4-5,8-9,12-13H2
• InChIKey: NBNDNTIBCLBOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7882495
• LogD (pH = 7.4): -2.5994823
• Log P: 0.5798067
• 摩尔折射率: 102.3352 cm^3
• 极化性: 35.556675 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.55
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2