3-[3-(dimethylamino)propyl]-8-[2-(ethylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 358846
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(nc1)NCC)CC2)CCCN(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C19H30N6O3/c1-4-20-17-21-12-15(13-22-17)16(26)24-10-6-19(7-11-24)14-25(18(27)28-19)9-5-8-23(2)3/h12-13H,4-11,14H2,1-3H3,(H,20,21,22)
• InChIKey: OJOYKWQVYFRHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[2-(ethylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[2-(ethylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.322005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7638505
• LogD (pH = 7.4): -2.3322856
• Log P: -0.44006038
• 摩尔折射率: 108.6335 cm^3
• 极化性: 40.322193 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -3.0
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7