2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 497574
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C21H29N5O2/c22-20-23-16-5-2-1-4-15(16)17(24-20)18(27)26-11-9-21(13-26)8-3-10-25(19(21)28)12-14-6-7-14/h14H,1-13H2,(H2,22,23,24)
• InChIKey: RHWIJKPIDRTBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.915018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6417489
• LogD (pH = 7.4): 1.6420904
• Log P: 1.6420947
• 摩尔折射率: 107.4818 cm^3
• 极化性: 40.15667 Å^3
• 极化表面积: 92.42 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3