1-methyl-4-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 831364
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc2c(c(n1)C)CCCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H29N5O/c1-14-15-5-3-4-6-16(15)22-18(21-14)24-12-11-23(2)19(13-24)8-7-17(25)20-10-9-19/h3-13H2,1-2H3,(H,20,25)
• InChIKey: UCSUOVKEQZSCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.229897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3058362
• LogD (pH = 7.4): 0.4676783
• Log P: 1.4335865
• 摩尔折射率: 99.511 cm^3
• 极化性: 37.619553 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.76
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 1