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

• ChemBase编号: 402805
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(n(ccn1)CCC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H35N5O/c1-3-10-25-12-9-22-19(25)16-24-14-13-23(2)21(17-24)7-6-20(27)26(11-8-21)15-18-4-5-18/h9,12,18H,3-8,10-11,13-17H2,1-2H3
• InChIKey: STSCYWXWVVIESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-propyl-1H-imidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-propylimidazol-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-propyl-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): -2.2368658
• LogD (pH = 7.4): -0.12100089
• Log P: 1.1160796
• 摩尔折射率: 108.6547 cm^3
• 极化性: 42.282803 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.5
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6