9-(cyclopropylmethyl)-1-methyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 821044
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n(ccn1)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1nccn1C
• InChI: InChI=1S/C19H31N5O/c1-21-10-8-20-17(21)14-23-12-11-22(2)19(15-23)6-5-18(25)24(9-7-19)13-16-3-4-16/h8,10,16H,3-7,9,11-15H2,1-2H3
• InChIKey: HTPRJKZFLHBGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-methylimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.130398
• LogD (pH = 7.4): -1.0020112
• Log P: 0.23674928
• 摩尔折射率: 99.3821 cm^3
• 极化性: 38.600014 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4