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

• ChemBase编号: 637287
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ncc[nH]2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C18H29N5O/c1-21-10-11-22(13-16-19-7-8-20-16)14-18(21)5-4-17(24)23(9-6-18)12-15-2-3-15/h7-8,15H,2-6,9-14H2,1H3,(H,19,20)
• InChIKey: HGEAWMUBOSUHHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.429268
• LogD (pH = 7.4): -1.2316835
• Log P: 0.013073211
• 摩尔折射率: 94.4854 cm^3
• 极化性: 36.83993 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 4