N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 679889
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c2c(c(nc1CNC(=O)C1NCC3(C1)CCNCC3)C)CCCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H29N5O/c1-13-14-4-2-3-5-15(14)24-17(23-13)11-21-18(25)16-10-19(12-22-16)6-8-20-9-7-19/h16,20,22H,2-12H2,1H3,(H,21,25)
• InChIKey: MFGLUIGXZUBSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.024421
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.980425
• LogD (pH = 7.4): -4.503922
• Log P: 0.7004587
• 摩尔折射率: 97.3206 cm^3
• 极化性: 38.002678 Å^3
• 极化表面积: 78.94 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: 0.82
• LOG S: -2.4
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 3