2-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 777941
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(nc(cc1N1CC2(C(=O)N(CCC2)C)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H29N5O/c1-3-15-13-16(21-18(20-15)23-10-4-5-11-23)24-12-8-19(14-24)7-6-9-22(2)17(19)25/h13H,3-12,14H2,1-2H3
• InChIKey: LTGWYHQUHWUQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[6-ethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-7-methyl-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): 1.0702504
• LogD (pH = 7.4): 2.396106
• Log P: 2.7286792
• 摩尔折射率: 101.2113 cm^3
• 极化性: 37.386383 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.85
• LOG S: -4.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3