2-(cyclopropylmethyl)-7-{2,8-diazaspiro[4.5]decane-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 473466
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)C1NCC3(C1)CCNCC3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C20H29N5O2/c26-18-14-3-8-25(11-16(14)23-17(24-18)9-13-1-2-13)19(27)15-10-20(12-22-15)4-6-21-7-5-20/h13,15,21-22H,1-12H2,(H,23,24,26)
• InChIKey: DZLCGNZDJDUYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{2,8-diazaspiro[4.5]decane-3-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-{2,8-diazaspiro[4.5]decane-3-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.083631
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.2292566
• LogD (pH = 7.4): -5.6829476
• Log P: -1.9023019
• 摩尔折射率: 102.8308 cm^3
• 极化性: 39.890312 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.48
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3