7-(cyclopropylmethyl)-2-(2-ethylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 659292
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N4O2/c1-2-16-20-10-15(11-21-16)17(24)23-9-7-19(13-23)6-3-8-22(18(19)25)12-14-4-5-14/h10-11,14H,2-9,12-13H2,1H3
• InChIKey: TWBPESUURFMOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-ethylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-ethylpyrimidine-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-ethyl-5-pyrimidinyl)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): 1.2111814
• LogD (pH = 7.4): 1.2111948
• Log P: 1.2111949
• 摩尔折射率: 95.4003 cm^3
• 极化性: 36.125614 Å^3
• 极化表面积: 66.4 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: 0.21
• LOG S: -3.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4